diff --git a/ramannoodle/polarizability/interpolation/__init__.py b/ramannoodle/polarizability/interpolation/__init__.py index e736c1c..3fa6e0b 100644 --- a/ramannoodle/polarizability/interpolation/__init__.py +++ b/ramannoodle/polarizability/interpolation/__init__.py @@ -49,10 +49,6 @@ class InterpolationPolarizabilityModel(PolarizabilityModel): 2D array with shape (3,3) giving polarizability of system at equilibrium. This would usually correspond to the minimum energy structure. - Raman spectra calculated using this model do not explicitly depend on this - value. However, specifying the actual value is recommended in order to - compute the correct polarizability magnitudes. - """ def __init__( @@ -80,14 +76,14 @@ def get_polarizability( : 2D array with shape (3,3) """ - polarizability: NDArray[np.float64] = np.zeros((3, 3)) + delta_polarizability: NDArray[np.float64] = np.zeros((3, 3)) for basis_vector, interpolation in zip( self._cartesian_basis_vectors, self._interpolations ): amplitude = np.dot(basis_vector.flatten(), cartesian_displacement.flatten()) - polarizability += interpolation(amplitude) + delta_polarizability += interpolation(amplitude) - return polarizability + self._equilibrium_polarizability + return delta_polarizability + self._equilibrium_polarizability def add_dof( # pylint: disable=too-many-locals self, @@ -149,8 +145,8 @@ def add_dof( # pylint: disable=too-many-locals for dof_dictionary in displacements_and_transformations: child_displacement = dof_dictionary["displacements"][0] - interpolation_x = [] - interpolation_y = [] + interpolation_x = [0.0] + interpolation_y = [np.zeros((3, 3))] for collinear_displacement, transformation in zip( dof_dictionary["displacements"], dof_dictionary["transformations"] ): @@ -162,9 +158,12 @@ def add_dof( # pylint: disable=too-many-locals for amplitude, polarizability in zip(amplitudes, polarizabilities): interpolation_x.append(multiplier * amplitude) rotation = transformation[0] + delta_polarizability = ( + polarizability - self._equilibrium_polarizability + ) + interpolation_y.append( - (rotation @ polarizability @ np.linalg.inv(rotation)) - - self._equilibrium_polarizability + (np.linalg.inv(rotation) @ delta_polarizability @ rotation) ) # If duplicate amplitudes are generated, too much data has diff --git a/ramannoodle/symmetry/__init__.py b/ramannoodle/symmetry/__init__.py index 49b3e12..37d4f93 100644 --- a/ramannoodle/symmetry/__init__.py +++ b/ramannoodle/symmetry/__init__.py @@ -87,7 +87,7 @@ def get_equivalent_displacements( self._rotations, self._translations, self._permutation_matrices ): - # Transform, permute, then get displacements + # Transform, permute, then get candidate displacement candidate_positions = symmetry_utils.transform_fractional_positions( ref_positions, rotation, translation ) diff --git a/test/conftest.py b/test/conftest.py index 5dae1e7..0e1b5f8 100644 --- a/test/conftest.py +++ b/test/conftest.py @@ -7,6 +7,9 @@ import pytest from pytest import FixtureRequest +from ramannoodle.symmetry import StructuralSymmetry +from ramannoodle import io + @pytest.fixture def outcar_path_fixture(request: FixtureRequest) -> Path: @@ -16,7 +19,7 @@ def outcar_path_fixture(request: FixtureRequest) -> Path: @pytest.fixture def outcar_file_fixture( - request: FixtureRequest, # pylint: disable = redefined-outer-name + request: FixtureRequest, ) -> Generator[TextIO, None, None]: """Return an outcar file.""" file = open( # pylint: disable=consider-using-with @@ -24,3 +27,9 @@ def outcar_file_fixture( ) yield file file.close() + + +@pytest.fixture +def outcar_symmetry_fixture(request: FixtureRequest) -> StructuralSymmetry: + """Return a structural symmetry.""" + return io.read_structural_symmetry(request.param, file_format="outcar") diff --git a/test/data/TiO2/Ti5_0.1y_OUTCAR b/test/data/TiO2/Ti5_0.1y_OUTCAR new file mode 100644 index 0000000..7c0c8ca --- /dev/null +++ b/test/data/TiO2/Ti5_0.1y_OUTCAR @@ -0,0 +1,9404 @@ + vasp.6.3.0 20Jan22 (build Mar 29 2022 16:24:06) complex + + executed on Bridges2 date 2023.01.10 17:42:34 + running on 32 total cores + distrk: each k-point on 4 cores, 8 groups + distr: one band on NCORE= 1 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ICHARG = 2 + LWAVE = .FALSE. + LCHARG = .FALSE. + LVTOT = .FALSE. + NCORE = 1 + KPAR = 8 + EDIFF = 1E-7 + NELM = 80 + PREC = Normal + LREAL = Auto + NELMIN = 4 + ENCUT = 400.0 eV + ISPIN = 1 + ISMEAR = 0 + SIGMA = 0.10 + NSW = 0 + LEPSILON = .TRUE. + LPEAD = .TRUE. + ISYM = 0 + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| For optimal performance we recommend to set | +| NCORE = 2 up to number-of-cores-per-socket | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient on modern | +| multi-core architectures or massively parallel machines. Do your | +| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | +| Unfortunately you need to use the default for GW and RPA | +| calculations (for HF NCORE is supported but not extensively tested | +| yet). | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + VRHFIN =Ti: d3 s1 + LEXCH = PE + EATOM = 1042.5995 eV, 76.6289 Ry + + TITEL = PAW_PBE Ti_pv 07Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 47.880; ZVAL = 10.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 222.335; ENMIN = 166.751 eV + RCLOC = 1.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 482.848 + DEXC = 0.000 + RMAX = 2.564 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.538 radius for radial grids + RDEPT = 1.952 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -4865.3608 2.0000 + 2 0 0.50 -533.1368 2.0000 + 2 1 1.50 -440.5031 6.0000 + 3 0 0.50 -59.3186 2.0000 + 3 1 1.50 -35.7012 6.0000 + 3 2 2.50 -1.9157 3.0000 + 4 0 0.50 -3.7291 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -35.7012140 23 2.300 + 1 -1.3605826 23 2.300 + 2 -1.9156996 23 2.500 + 2 -0.4063033 23 2.500 + 0 -3.7290856 23 2.500 + 0 20.4087390 23 2.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.51 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 10.129 4.216 0.12E-04 0.72E-04 0.60E-07 + 1 9 10.129 5.422 0.84E-04 0.21E-03 0.15E-06 + 2 8 10.129 72.084 0.33E-03 0.35E-04 0.17E-06 + 2 8 10.129 65.965 0.33E-03 0.37E-04 0.17E-06 + 0 9 10.129 41.531 0.17E-03 0.19E-03 0.81E-07 + 0 9 10.129 16.290 0.12E-03 0.14E-03 0.64E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 24.76 + optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry + Optimized for a Real-space Cutoff 1.38 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 + 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 + 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 + 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 + PAW_PBE Ti_pv 07Sep2000 : + energy of atom 1 EATOM=-1042.5995 + kinetic energy error for atom= 0.0037 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 2 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + + + POSCAR: Ti4 O8 + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.167 0.167 0.500- 56 1.94 55 1.94 40 1.94 37 1.94 100 2.00 46 2.00 31 3.06 28 3.06 + 11 3.06 10 3.06 + 2 0.167 0.500 0.500- 56 1.94 41 1.94 38 1.94 57 1.94 101 2.00 47 2.00 11 3.06 32 3.06 + 29 3.06 12 3.06 + 3 0.167 0.833 0.500- 57 1.94 42 1.94 39 1.94 55 1.94 102 2.00 48 2.00 12 3.06 33 3.06 + 30 3.06 10 3.06 + 4 0.500 0.167 0.500- 40 1.94 59 1.94 58 1.94 43 1.94 103 2.00 49 2.00 31 3.06 14 3.06 + 13 3.06 34 3.06 + 5 0.500 0.509 0.500- 60 1.84 41 1.94 44 1.94 104 2.00 50 2.00 59 2.04 15 3.00 32 3.06 + 35 3.06 14 3.12 + 6 0.500 0.833 0.500- 60 1.94 42 1.94 58 1.94 45 1.94 105 2.00 51 2.00 15 3.06 33 3.06 + 13 3.06 36 3.06 + 7 0.833 0.167 0.500- 43 1.94 62 1.94 61 1.94 37 1.94 106 2.00 52 2.00 34 3.06 17 3.06 + 16 3.06 28 3.06 + 8 0.833 0.500 0.500- 44 1.94 62 1.94 63 1.94 38 1.94 107 2.00 53 2.00 35 3.06 17 3.06 + 29 3.06 18 3.06 + 9 0.833 0.833 0.500- 63 1.94 45 1.94 61 1.94 39 1.94 108 2.00 54 2.00 36 3.06 18 3.06 + 30 3.06 16 3.06 + 10 0.167 0.000 0.750- 67 1.94 64 1.94 46 1.94 48 1.94 73 2.00 55 2.00 22 3.06 19 3.06 + 1 3.06 3 3.06 + 11 0.167 0.333 0.750- 47 1.94 46 1.94 68 1.94 65 1.94 74 2.00 56 2.00 2 3.06 23 3.06 + 20 3.06 1 3.06 + 12 0.167 0.667 0.750- 48 1.94 69 1.94 66 1.94 47 1.94 75 2.00 57 2.00 3 3.06 24 3.06 + 21 3.06 2 3.06 + 13 0.500 0.000 0.750- 67 1.94 49 1.94 51 1.94 70 1.94 76 2.00 58 2.00 22 3.06 4 3.06 + 25 3.06 6 3.06 + 14 0.500 0.333 0.750- 50 1.94 68 1.94 49 1.94 71 1.94 77 2.00 59 2.00 23 3.06 4 3.06 + 26 3.06 5 3.12 + 15 0.500 0.667 0.750- 51 1.94 69 1.94 50 1.94 72 1.94 78 2.00 60 2.00 5 3.00 6 3.06 + 24 3.06 27 3.06 + 16 0.833 0.000 0.750- 70 1.94 52 1.94 64 1.94 54 1.94 79 2.00 61 2.00 25 3.06 7 3.06 + 19 3.06 9 3.06 + 17 0.833 0.333 0.750- 71 1.94 53 1.94 52 1.94 65 1.94 80 2.00 62 2.00 26 3.06 8 3.06 + 7 3.06 20 3.06 + 18 0.833 0.667 0.750- 54 1.94 72 1.94 66 1.94 53 1.94 81 2.00 63 2.00 27 3.06 9 3.06 + 21 3.06 8 3.06 + 19 0.000 0.000 0.000- 73 1.94 91 1.94 79 1.94 93 1.94 82 2.00 64 2.00 10 3.06 28 3.06 + 16 3.06 30 3.06 + 20 0.000 0.333 0.000- 92 1.94 74 1.94 91 1.94 80 1.94 83 2.00 65 2.00 29 3.06 11 3.06 + 28 3.06 17 3.06 + 21 0.000 0.667 0.000- 93 1.94 75 1.94 81 1.94 92 1.94 84 2.00 66 2.00 30 3.06 12 3.06 + 18 3.06 29 3.06 + 22 0.333 0.000 0.000- 76 1.94 73 1.94 94 1.94 96 1.94 85 2.00 67 2.00 13 3.06 10 3.06 + 31 3.06 33 3.06 + 23 0.333 0.333 0.000- 77 1.94 95 1.94 74 1.94 94 1.94 86 2.00 68 2.00 14 3.06 32 3.06 + 11 3.06 31 3.06 + 24 0.333 0.667 0.000- 96 1.94 78 1.94 75 1.94 95 1.94 87 2.00 69 2.00 33 3.06 15 3.06 + 12 3.06 32 3.06 + 25 0.667 0.000 0.000- 79 1.94 97 1.94 76 1.94 99 1.94 88 2.00 70 2.00 16 3.06 34 3.06 + 13 3.06 36 3.06 + 26 0.667 0.333 0.000- 80 1.94 98 1.94 97 1.94 77 1.94 89 2.00 71 2.00 17 3.06 35 3.06 + 34 3.06 14 3.06 + 27 0.667 0.667 0.000- 81 1.94 99 1.94 78 1.94 98 1.94 90 2.00 72 2.00 18 3.06 36 3.06 + 15 3.06 35 3.06 + 28 0.000 0.167 0.250- 83 1.94 82 1.94 100 1.94 106 1.94 37 2.00 91 2.00 1 3.06 20 3.06 + 19 3.06 7 3.06 + 29 0.000 0.500 0.250- 83 1.94 101 1.94 84 1.94 107 1.94 38 2.00 92 2.00 20 3.06 2 3.06 + 8 3.06 21 3.06 + 30 0.000 0.833 0.250- 84 1.94 102 1.94 82 1.94 108 1.94 39 2.00 93 2.00 21 3.06 3 3.06 + 9 3.06 19 3.06 + 31 0.333 0.167 0.250- 103 1.94 86 1.94 85 1.94 100 1.94 40 2.00 94 2.00 4 3.06 1 3.06 + 23 3.06 22 3.06 + 32 0.333 0.500 0.250- 86 1.94 104 1.94 101 1.94 87 1.94 41 2.00 95 2.00 23 3.06 2 3.06 + 24 3.06 5 3.06 + 33 0.333 0.833 0.250- 87 1.94 105 1.94 102 1.94 85 1.94 42 2.00 96 2.00 24 3.06 6 3.06 + 3 3.06 22 3.06 + 34 0.667 0.167 0.250- 106 1.94 89 1.94 88 1.94 103 1.94 43 2.00 97 2.00 7 3.06 26 3.06 + 25 3.06 4 3.06 + 35 0.667 0.500 0.250- 107 1.94 89 1.94 90 1.94 104 1.94 44 2.00 98 2.00 8 3.06 26 3.06 + 27 3.06 5 3.06 + 36 0.667 0.833 0.250- 90 1.94 108 1.94 88 1.94 105 1.94 45 2.00 99 2.00 9 3.06 27 3.06 + 25 3.06 6 3.06 + 37 0.000 0.167 0.458- 1 1.94 7 1.94 28 2.00 + 38 0.000 0.500 0.458- 2 1.94 8 1.94 29 2.00 + 39 0.000 0.833 0.458- 3 1.94 9 1.94 30 2.00 + 40 0.333 0.167 0.458- 4 1.94 1 1.94 31 2.00 + 41 0.333 0.500 0.458- 2 1.94 5 1.94 32 2.00 + 42 0.333 0.833 0.458- 6 1.94 3 1.94 33 2.00 + 43 0.667 0.167 0.458- 7 1.94 4 1.94 34 2.00 + 44 0.667 0.500 0.458- 8 1.94 5 1.94 35 2.00 + 45 0.667 0.833 0.458- 9 1.94 6 1.94 36 2.00 + 46 0.167 0.167 0.708- 11 1.94 10 1.94 1 2.00 + 47 0.167 0.500 0.708- 11 1.94 12 1.94 2 2.00 + 48 0.167 0.833 0.708- 12 1.94 10 1.94 3 2.00 + 49 0.500 0.167 0.708- 14 1.94 13 1.94 4 2.00 + 50 0.500 0.500 0.708- 14 1.94 15 1.94 5 2.00 + 51 0.500 0.833 0.708- 15 1.94 13 1.94 6 2.00 + 52 0.833 0.167 0.708- 17 1.94 16 1.94 7 2.00 + 53 0.833 0.500 0.708- 17 1.94 18 1.94 8 2.00 + 54 0.833 0.833 0.708- 18 1.94 16 1.94 9 2.00 + 55 0.167 0.000 0.542- 1 1.94 3 1.94 10 2.00 + 56 0.167 0.333 0.542- 2 1.94 1 1.94 11 2.00 + 57 0.167 0.667 0.542- 3 1.94 2 1.94 12 2.00 + 58 0.500 0.000 0.542- 4 1.94 6 1.94 13 2.00 + 59 0.500 0.333 0.542- 4 1.94 14 2.00 5 2.04 + 60 0.500 0.667 0.542- 5 1.84 6 1.94 15 2.00 + 61 0.833 0.000 0.542- 7 1.94 9 1.94 16 2.00 + 62 0.833 0.333 0.542- 8 1.94 7 1.94 17 2.00 + 63 0.833 0.667 0.542- 9 1.94 8 1.94 18 2.00 + 64 0.000 0.000 0.792- 10 1.94 16 1.94 19 2.00 + 65 0.000 0.333 0.792- 11 1.94 17 1.94 20 2.00 + 66 0.000 0.667 0.792- 12 1.94 18 1.94 21 2.00 + 67 0.333 0.000 0.792- 13 1.94 10 1.94 22 2.00 + 68 0.333 0.333 0.792- 14 1.94 11 1.94 23 2.00 + 69 0.333 0.667 0.792- 15 1.94 12 1.94 24 2.00 + 70 0.667 0.000 0.792- 16 1.94 13 1.94 25 2.00 + 71 0.667 0.333 0.792- 17 1.94 14 1.94 26 2.00 + 72 0.667 0.667 0.792- 18 1.94 15 1.94 27 2.00 + 73 0.167 0.000 0.958- 22 1.94 19 1.94 10 2.00 + 74 0.167 0.333 0.958- 23 1.94 20 1.94 11 2.00 + 75 0.167 0.667 0.958- 24 1.94 21 1.94 12 2.00 + 76 0.500 0.000 0.958- 22 1.94 25 1.94 13 2.00 + 77 0.500 0.333 0.958- 23 1.94 26 1.94 14 2.00 + 78 0.500 0.667 0.958- 24 1.94 27 1.94 15 2.00 + 79 0.833 0.000 0.958- 25 1.94 19 1.94 16 2.00 + 80 0.833 0.333 0.958- 26 1.94 20 1.94 17 2.00 + 81 0.833 0.667 0.958- 27 1.94 21 1.94 18 2.00 + 82 0.000 0.000 0.208- 28 1.94 30 1.94 19 2.00 + 83 0.000 0.333 0.208- 29 1.94 28 1.94 20 2.00 + 84 0.000 0.667 0.208- 30 1.94 29 1.94 21 2.00 + 85 0.333 0.000 0.208- 31 1.94 33 1.94 22 2.00 + 86 0.333 0.333 0.208- 32 1.94 31 1.94 23 2.00 + 87 0.333 0.667 0.208- 33 1.94 32 1.94 24 2.00 + 88 0.667 0.000 0.208- 34 1.94 36 1.94 25 2.00 + 89 0.667 0.333 0.208- 35 1.94 34 1.94 26 2.00 + 90 0.667 0.667 0.208- 36 1.94 35 1.94 27 2.00 + 91 0.000 0.167 0.042- 20 1.94 19 1.94 28 2.00 + 92 0.000 0.500 0.042- 20 1.94 21 1.94 29 2.00 + 93 0.000 0.833 0.042- 21 1.94 19 1.94 30 2.00 + 94 0.333 0.167 0.042- 23 1.94 22 1.94 31 2.00 + 95 0.333 0.500 0.042- 23 1.94 24 1.94 32 2.00 + 96 0.333 0.833 0.042- 24 1.94 22 1.94 33 2.00 + 97 0.667 0.167 0.042- 26 1.94 25 1.94 34 2.00 + 98 0.667 0.500 0.042- 26 1.94 27 1.94 35 2.00 + 99 0.667 0.833 0.042- 27 1.94 25 1.94 36 2.00 + 100 0.167 0.167 0.292- 31 1.94 28 1.94 1 2.00 + 101 0.167 0.500 0.292- 32 1.94 29 1.94 2 2.00 + 102 0.167 0.833 0.292- 33 1.94 30 1.94 3 2.00 + 103 0.500 0.167 0.292- 31 1.94 34 1.94 4 2.00 + 104 0.500 0.500 0.292- 32 1.94 35 1.94 5 2.00 + 105 0.500 0.833 0.292- 33 1.94 36 1.94 6 2.00 + 106 0.833 0.167 0.292- 34 1.94 28 1.94 7 2.00 + 107 0.833 0.500 0.292- 35 1.94 29 1.94 8 2.00 + 108 0.833 0.833 0.292- 36 1.94 30 1.94 9 2.00 + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 1243.1447 + + direct lattice vectors reciprocal lattice vectors + 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 0.000000000 + 0.000000000 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 + 0.000000000 0.000000000 9.604574204 0.000000000 0.000000000 0.104117057 + + length of vectors + 11.376843452 11.376843452 9.604574204 0.087897843 0.087897843 0.104117057 + + position of ions in fractional coordinates (direct lattice) + 0.166666672 0.166666672 0.500000000 + 0.166666672 0.500000000 0.500000000 + 0.166666672 0.833333313 0.500000000 + 0.500000000 0.166666672 0.500000000 + 0.500000000 0.508789784 0.500000000 + 0.500000000 0.833333313 0.500000000 + 0.833333313 0.166666672 0.500000000 + 0.833333313 0.500000000 0.500000000 + 0.833333313 0.833333313 0.500000000 + 0.166666672 0.000000000 0.750000000 + 0.166666672 0.333333343 0.750000000 + 0.166666672 0.666666687 0.750000000 + 0.500000000 0.000000000 0.750000000 + 0.500000000 0.333333343 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Gamma in fractional coordinates (k-lattice) + 0.500000000 0.500000000 0.500000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + -0.250000 -0.250000 0.250000 2.000000 + 0.250000 -0.250000 0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.021974 0.021974 0.026029 2.000000 + -0.021974 0.021974 0.026029 2.000000 + -0.021974 -0.021974 0.026029 2.000000 + 0.021974 -0.021974 0.026029 2.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 8 k-points in 1st BZ + the following 8 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.250000 0.250000 0.250000 0.12500000 1 t-inv F + -0.250000 0.250000 0.250000 0.12500000 2 t-inv F + -0.250000 -0.250000 0.250000 0.12500000 3 t-inv F + 0.250000 -0.250000 0.250000 0.12500000 4 t-inv F + -0.250000 -0.250000 -0.250000 0.12500000 1 t-inv T + 0.250000 -0.250000 -0.250000 0.12500000 2 t-inv T + 0.250000 0.250000 -0.250000 0.12500000 3 t-inv T + -0.250000 0.250000 -0.250000 0.12500000 4 t-inv T + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 476 + number of dos NEDOS = 301 number of ions NIONS = 108 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 150528 + max r-space proj IRMAX = 1791 max aug-charges IRDMAX= 4900 + dimension x,y,z NGX = 56 NGY = 56 NGZ = 48 + dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 96 + support grid NGXF= 112 NGYF= 112 NGZF= 96 + ions per type = 36 72 + NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.31 a.u. + NGXF,Y,Z is equivalent to a cutoff of 16.37, 16.37, 16.62 a.u. + + SYSTEM = unknown system + POSCAR = Ti4 O8 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.55 18.55 15.66*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 80; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00050 -0.00050 + Ionic relaxation + EDIFFG = 0.1E-05 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.296E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 47.88 16.00 + Ionic Valenz + ZVAL = 10.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 792.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.53E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 11.51 77.68 + Fermi-wavevector in a.u.,A,eV,Ry = 1.408670 2.662001 26.998745 1.984352 + Thomas-Fermi vector in A = 2.530804 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= T determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + PEAD related settings: + LPEAD = T switch on PEAD + IPEAD = 4 finite difference order for dpsi/dk + LCALCPOL = F calculate macroscopic polarization + LCALCEPS = F calculate dielectric tensor + EFIELD_PEAD= 0.0000 0.0000 0.0000 + SKIP_EDOTP = F + LRPA = F + SKIP_SCF = F + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 80 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of 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plane-waves: 22590 + maximum index in each direction: + IXMAX= 18 IYMAX= 18 IZMAX= 15 + IXMIN= -18 IYMIN= -18 IZMIN= -15 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 266717. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19548. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + INWAV: cpu time 0.0000: real time 0.0004 + Broyden mixing: mesh for mixing (old mesh) + NGX = 37 NGY = 37 NGZ = 31 + (NGX =112 NGY =112 NGZ = 96) + gives a total of 42439 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 792.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1743 + Maximum index for augmentation-charges 1189 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.165 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0032: real time 0.0035 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.2160: real time 0.2185 + SETDIJ: cpu time 0.0167: real time 0.0174 + EDDAV: cpu time 14.4201: real time 14.5739 + DOS: cpu time 0.0034: real time 0.0035 + -------------------------------------------- + LOOP: cpu time 14.6561: real time 14.8133 + + eigenvalue-minimisations : 3824 + total energy-change (2. order) : 0.1156068E+05 (-0.3305519E+05) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18841.62124379 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446882 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.14317764 + eigenvalues EBANDS = 3590.25678890 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 11560.68030724 eV + + energy without entropy = 11560.82348488 energy(sigma->0) = 11560.75189606 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 13.4353: real time 13.5752 + DOS: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 13.4361: real time 13.5760 + + eigenvalue-minimisations : 3808 + total energy-change (2. order) :-0.9988051E+04 (-0.9557761E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18841.62124379 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446882 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.28073136 + eigenvalues EBANDS = -6397.65668923 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 1572.62927539 eV + + energy without entropy = 1572.91000675 energy(sigma->0) = 1572.76964107 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 15.2702: real time 15.4249 + DOS: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 15.2711: real time 15.4259 + + eigenvalue-minimisations : 4416 + total energy-change (2. order) :-0.2641241E+04 (-0.2570131E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18841.62124379 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446882 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9039.17860099 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1068.61190501 eV + + energy without entropy = -1068.61190501 energy(sigma->0) = -1068.61190501 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 17.4543: real time 17.6299 + DOS: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 17.4550: real time 17.6306 + + eigenvalue-minimisations : 5072 + total energy-change (2. order) :-0.2048361E+03 (-0.2037778E+03) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18841.62124379 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446882 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9244.01473144 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1273.44803546 eV + + energy without entropy = -1273.44803546 energy(sigma->0) = -1273.44803546 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 17.1257: real time 17.2930 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2294: real time 0.2396 + MIXING: cpu time 0.0114: real time 0.0124 + -------------------------------------------- + LOOP: cpu time 17.3672: real time 17.5456 + + eigenvalue-minimisations : 4992 + total energy-change (2. order) :-0.5179731E+01 (-0.5168842E+01) + number of electron 792.0003053 magnetization + augmentation part 202.2413752 magnetization + + Broyden mixing: + rms(total) = 0.17246E+02 rms(broyden)= 0.17245E+02 + rms(prec ) = 0.19183E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18841.62124379 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446882 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9249.19446244 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1278.62776646 eV + + energy without entropy = -1278.62776646 energy(sigma->0) = -1278.62776646 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.1873: real time 0.1907 + SETDIJ: cpu time 0.0122: real time 0.0124 + EDDAV: cpu time 16.9514: real time 17.1138 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.2316: real time 0.2396 + MIXING: cpu time 0.0132: real time 0.0152 + -------------------------------------------- + LOOP: cpu time 17.3966: real time 17.5725 + + eigenvalue-minimisations : 4976 + total energy-change (2. order) : 0.3023411E+03 (-0.1975149E+03) + number of electron 792.0002459 magnetization + augmentation part 214.1179171 magnetization + + Broyden mixing: + rms(total) = 0.53116E+01 rms(broyden)= 0.53066E+01 + rms(prec ) = 0.58383E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9655 + 0.9655 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -19066.52663483 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3337.88398180 + PAW double counting = 68257.42243188 -68489.72464515 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8647.36476358 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -976.28664955 eV + + energy without entropy = -976.28664955 energy(sigma->0) = -976.28664955 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.2050: real time 0.2070 + SETDIJ: cpu time 0.0119: real time 0.0121 + EDDAV: cpu time 18.0366: real time 18.2095 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2372: real time 0.2453 + MIXING: cpu time 0.0129: real time 0.0131 + -------------------------------------------- + LOOP: cpu time 18.5042: real time 18.6874 + + eigenvalue-minimisations : 5336 + total energy-change (2. order) : 0.4253006E+01 (-0.2860724E+02) + number of electron 792.0002651 magnetization + augmentation part 207.3333452 magnetization + + Broyden mixing: + rms(total) = 0.45958E+01 rms(broyden)= 0.45955E+01 + rms(prec ) = 0.47887E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8451 + 0.7378 2.9525 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18909.58307248 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3318.67312878 + PAW double counting = 75265.77903698 -75509.09917415 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8769.82654298 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -972.03364352 eV + + energy without entropy = -972.03364352 energy(sigma->0) = -972.03364352 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.2077: real time 0.2101 + SETDIJ: cpu time 0.0196: real time 0.0198 + EDDAV: cpu time 17.5174: real time 17.6825 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2375: real time 0.2456 + MIXING: cpu time 0.0132: real time 0.0134 + -------------------------------------------- + LOOP: cpu time 17.9961: real time 18.1720 + + eigenvalue-minimisations : 5032 + total energy-change (2. order) :-0.9879999E-01 (-0.1106128E+02) + number of electron 792.0002585 magnetization + augmentation part 215.5772854 magnetization + + Broyden mixing: + rms(total) = 0.33707E+01 rms(broyden)= 0.33705E+01 + rms(prec ) = 0.36694E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2326 + 2.1640 0.9331 0.6005 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18532.20570832 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3303.88440475 + PAW double counting = 93884.90141990 -94200.53062138 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9060.20491878 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -972.13244351 eV + + energy without entropy = -972.13244351 energy(sigma->0) = -972.13244351 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.2212: real time 0.2236 + SETDIJ: cpu time 0.0086: real time 0.0087 + EDDAV: cpu time 17.5865: real time 17.7551 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.2334: real time 0.2409 + MIXING: cpu time 0.0137: real time 0.0139 + -------------------------------------------- + LOOP: cpu time 18.0641: real time 18.2429 + + eigenvalue-minimisations : 5128 + total energy-change (2. order) : 0.5583262E+01 (-0.3487282E+01) + number of electron 792.0002633 magnetization + augmentation part 211.4570044 magnetization + + Broyden mixing: + rms(total) = 0.24632E+00 rms(broyden)= 0.24556E+00 + rms(prec ) = 0.27098E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2382 + 2.2090 1.0601 1.0601 0.6237 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18677.99287579 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3308.82300865 + PAW double counting = 88572.25743732 -88868.49822111 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8933.16151048 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.54918108 eV + + energy without entropy = -966.54918108 energy(sigma->0) = -966.54918108 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.2053: real time 0.2078 + SETDIJ: cpu time 0.0184: real time 0.0185 + EDDAV: cpu time 17.8785: real time 18.0490 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2362: real time 0.2442 + MIXING: cpu time 0.0139: real time 0.0140 + -------------------------------------------- + LOOP: cpu time 18.3529: real time 18.5342 + + eigenvalue-minimisations : 5280 + total energy-change (2. order) :-0.5846955E-01 (-0.9673117E-01) + number of electron 792.0002623 magnetization + augmentation part 211.5754980 magnetization + + Broyden mixing: + rms(total) = 0.24027E+00 rms(broyden)= 0.24023E+00 + rms(prec ) = 0.26540E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3234 + 2.5196 1.8333 1.0261 0.6783 0.5600 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18711.06448739 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3311.27902949 + PAW double counting = 88924.84885643 -89224.88545606 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8898.80857343 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.60765063 eV + + energy without entropy = -966.60765063 energy(sigma->0) = -966.60765063 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.2137: real time 0.2160 + SETDIJ: cpu time 0.0148: real time 0.0150 + EDDAV: cpu time 16.5560: real time 16.7218 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.2316: real time 0.2343 + MIXING: cpu time 0.0133: real time 0.0134 + -------------------------------------------- + LOOP: cpu time 17.0298: real time 17.2010 + + eigenvalue-minimisations : 4608 + total energy-change (2. order) :-0.1600651E-01 (-0.1655170E-01) + number of electron 792.0002620 magnetization + augmentation part 211.4271151 magnetization + + Broyden mixing: + rms(total) = 0.15588E+00 rms(broyden)= 0.15587E+00 + rms(prec ) = 0.18867E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2808 + 2.5240 1.8174 1.0725 1.0725 0.6210 0.5773 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18741.28215922 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3313.20136988 + PAW double counting = 89219.88979164 -89522.64389713 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8867.81174265 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.62365715 eV + + energy without entropy = -966.62365715 energy(sigma->0) = -966.62365715 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.1732: real time 0.1757 + SETDIJ: cpu time 0.0227: real time 0.0234 + EDDAV: cpu time 18.0036: real time 18.1729 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2215: real time 0.2236 + MIXING: cpu time 0.0123: real time 0.0124 + -------------------------------------------- + LOOP: cpu time 18.4339: real time 18.6086 + + eigenvalue-minimisations : 5280 + total energy-change (2. order) : 0.2768979E-01 (-0.2922974E-01) + number of electron 792.0002627 magnetization + augmentation part 211.1803846 magnetization + + Broyden mixing: + rms(total) = 0.54063E-01 rms(broyden)= 0.53978E-01 + rms(prec ) = 0.61988E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2524 + 2.5821 1.6463 1.6463 0.9889 0.7149 0.5943 0.5943 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18738.20985911 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.65746991 + PAW double counting = 89222.59714576 -89524.40937147 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.25433277 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59596736 eV + + energy without entropy = -966.59596736 energy(sigma->0) = -966.59596736 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.1632: real time 0.1650 + SETDIJ: cpu time 0.0246: real time 0.0247 + EDDAV: cpu time 17.3893: real time 17.5562 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2369: real time 0.2385 + MIXING: cpu time 0.0154: real time 0.0155 + -------------------------------------------- + LOOP: cpu time 17.8300: real time 18.0005 + + eigenvalue-minimisations : 5280 + total energy-change (2. order) : 0.5721431E-03 (-0.1516189E-02) + number of electron 792.0002626 magnetization + augmentation part 211.2294768 magnetization + + Broyden mixing: + rms(total) = 0.22374E-01 rms(broyden)= 0.22367E-01 + rms(prec ) = 0.27032E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2039 + 2.5646 1.7009 1.7009 1.0118 0.7313 0.7313 0.6117 0.5781 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18737.62442704 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.65674533 + PAW double counting = 89265.18709206 -89566.97687430 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.86091160 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59539521 eV + + energy without entropy = -966.59539521 energy(sigma->0) = -966.59539521 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.2141: real time 0.2160 + SETDIJ: cpu time 0.0095: real time 0.0098 + EDDAV: cpu time 18.6421: real time 18.8140 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2309: real time 0.2331 + MIXING: cpu time 0.0135: real time 0.0137 + -------------------------------------------- + LOOP: cpu time 19.1106: real time 19.2872 + + eigenvalue-minimisations : 5304 + total energy-change (2. order) : 0.9641454E-04 (-0.1035924E-03) + number of electron 792.0002626 magnetization + augmentation part 211.2216493 magnetization + + Broyden mixing: + rms(total) = 0.18816E-01 rms(broyden)= 0.18815E-01 + rms(prec ) = 0.22338E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2423 + 2.5238 1.9486 1.9486 1.0265 0.9775 0.9775 0.6461 0.5662 0.5662 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18738.96431206 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.73021628 + PAW double counting = 89243.54763984 -89545.22984832 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8870.70197486 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59529880 eV + + energy without entropy = -966.59529880 energy(sigma->0) = -966.59529880 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.1741: real time 0.1763 + SETDIJ: cpu time 0.0242: real time 0.0243 + EDDAV: cpu time 18.5040: real time 18.6780 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2199: real time 0.2215 + MIXING: cpu time 0.0137: real time 0.0138 + -------------------------------------------- + LOOP: cpu time 18.9365: real time 19.1145 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) : 0.2093324E-04 (-0.1528909E-03) + number of electron 792.0002625 magnetization + augmentation part 211.2301566 magnetization + + Broyden mixing: + rms(total) = 0.97858E-02 rms(broyden)= 0.97818E-02 + rms(prec ) = 0.11812E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2276 + 2.6386 2.2681 2.1322 0.9107 0.9107 0.8528 0.8528 0.5927 0.5588 0.5588 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18740.08471000 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.79524679 + PAW double counting = 89229.04147588 -89530.57200397 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.79826690 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59527787 eV + + energy without entropy = -966.59527787 energy(sigma->0) = -966.59527787 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.1647: real time 0.1682 + SETDIJ: cpu time 0.0192: real time 0.0198 + EDDAV: cpu time 17.3218: real time 17.4897 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2369: real time 0.2402 + MIXING: cpu time 0.0175: real time 0.0176 + -------------------------------------------- + LOOP: cpu time 17.7606: real time 17.9360 + + eigenvalue-minimisations : 5200 + total energy-change (2. order) : 0.6833396E-04 (-0.8215541E-04) + number of electron 792.0002625 magnetization + augmentation part 211.2436624 magnetization + + Broyden mixing: + rms(total) = 0.47251E-02 rms(broyden)= 0.47213E-02 + rms(prec ) = 0.54978E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2190 + 2.7512 2.4279 1.8878 0.8755 0.8755 1.0146 1.0146 0.8327 0.6068 0.6068 + 0.5157 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18740.54454760 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.83344898 + PAW double counting = 89230.90185997 -89532.40275298 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.40619822 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59520953 eV + + energy without entropy = -966.59520953 energy(sigma->0) = -966.59520953 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.2121: real time 0.2151 + SETDIJ: cpu time 0.0109: real time 0.0114 + EDDAV: cpu time 18.9825: real time 19.1627 + DOS: cpu time 0.0006: real 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:-0.3787733E-05 (-0.2717945E-05) + number of electron 792.0002625 magnetization + augmentation part 211.2428701 magnetization + + Broyden mixing: + rms(total) = 0.27749E-02 rms(broyden)= 0.27748E-02 + rms(prec ) = 0.32891E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1695 + 2.9108 2.3400 1.8988 1.2696 1.0780 0.8047 0.8047 0.9028 0.9028 0.6456 + 0.5821 0.5821 0.4814 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18740.83997655 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.84912415 + PAW double counting = 89229.14583795 -89530.65717634 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.11600126 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy 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of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276815 + -Hartree energ DENC = -18740.97518509 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.85148866 + PAW double counting = 89226.88433532 -89528.39977988 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8868.97904503 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59520569 eV + + energy without entropy = -966.59520569 energy(sigma->0) = -966.59520569 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 21) --------------------------------------- + + + POTLOK: cpu time 0.1777: real time 0.1801 + SETDIJ: cpu time 0.0206: real time 0.0209 + EDDAV: cpu time 15.8098: real time 15.9615 + DOS: cpu 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0.003144 + 9.48070 9.48070 2.80551 -0.034110 -0.009173 0.012663 + ----------------------------------------------------------------------------------- + total drift: 0.000004 0.000101 -0.000012 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -966.59520550 eV + + energy without entropy= -966.59520550 energy(sigma->0) = -966.59520550 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.2207: real time 0.2224 + + +-------------------------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| Linear response in principle supports LREAL = Auto (or | +| LREAL=.TRUE.). However, in some cases we have found that the | +| real-space projection is not sufficiently accurate. | +| I strongly recommend that you switch it off by setting | +| LREAL=.FALSE. | +| | + ----------------------------------------------------------------------------- + + Linear response reoptimize wavefunctions + Linear response to external field (no local field effect), progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.4864: real time 0.4929 + HAMIL1: cpu time 2.2232: real time 2.5739 + LRDIAG: cpu time 1.5034: real time 1.5488 + LRDIIS: cpu time 4.5096: real time 4.5496 + LRDIAG: cpu time 1.4749: real time 1.4906 + -------------------------------------------- + LOOP: cpu time 10.2226: real time 10.6821 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.78653335 + --------------------------------------------------- + free energy TOTEN = -16.78653335 eV + + energy without entropy = -16.78653335 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4505: real time 0.4560 + HAMIL1: cpu time 2.4676: real time 2.4890 + LRDIAG: cpu time 1.4725: real time 1.4863 + LRDIIS: cpu time 4.0423: real time 4.0754 + LRDIAG: cpu time 1.4890: real time 1.4993 + -------------------------------------------- + LOOP: cpu time 10.0717: real time 10.1567 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.55043278 + --------------------------------------------------- + free energy TOTEN = -20.55043278 eV + + energy without entropy = -20.55043278 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4549: real time 0.4593 + HAMIL1: cpu time 2.5834: real time 2.6028 + LRDIAG: cpu time 1.5192: real time 1.5321 + LRDIIS: cpu time 4.3015: real time 4.3338 + LRDIAG: cpu time 1.4900: real time 1.5023 + -------------------------------------------- + LOOP: cpu time 10.4887: real time 10.5711 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.96834959 + --------------------------------------------------- + free energy TOTEN = -20.96834959 eV + + energy without entropy = -20.96834959 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4510: real time 0.4544 + HAMIL1: cpu time 2.5406: real time 2.5592 + LRDIAG: cpu time 1.4589: real time 1.4697 + LRDIIS: cpu time 4.3115: real time 4.3475 + LRDIAG: cpu time 1.4365: real time 1.4476 + -------------------------------------------- + LOOP: cpu time 10.2724: real time 10.3529 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98853923 + --------------------------------------------------- + free energy TOTEN = -20.98853923 eV + + energy without entropy = -20.98853923 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4358: real time 0.4393 + HAMIL1: cpu time 2.2405: real time 2.2590 + LRDIAG: cpu time 1.5040: real time 1.5154 + LRDIIS: cpu time 5.0472: real time 5.0866 + LRDIAG: cpu time 1.4871: real time 1.4980 + -------------------------------------------- + LOOP: cpu time 10.8286: real time 10.9134 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99103722 + --------------------------------------------------- + free energy TOTEN = -20.99103722 eV + + energy without entropy = -20.99103722 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4497: real time 0.4534 + HAMIL1: cpu time 2.3234: real time 2.3426 + LRDIAG: cpu time 1.3836: real time 1.3933 + LRDIIS: cpu time 4.7283: real time 4.7672 + LRDIAG: cpu time 1.4713: real time 1.4816 + -------------------------------------------- + LOOP: cpu time 10.4242: real time 10.5069 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99122302 + --------------------------------------------------- + free energy TOTEN = -20.99122302 eV + + energy without entropy = -20.99122302 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4347: real time 0.4378 + HAMIL1: cpu time 2.3265: real time 2.3464 + LRDIAG: cpu time 1.4902: real time 1.5002 + LRDIIS: cpu time 5.0274: real time 5.0685 + LRDIAG: cpu time 1.5223: real time 1.5325 + -------------------------------------------- + LOOP: cpu time 10.8912: real time 10.9765 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99123099 + --------------------------------------------------- + free energy TOTEN = -20.99123099 eV + + energy without entropy = -20.99123099 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4507: real time 0.4542 + HAMIL1: cpu time 2.5667: real time 2.5864 + LRDIAG: cpu time 1.5155: real time 1.5278 + LRDIIS: cpu time 6.3399: real time 6.3882 + LRDIAG: cpu time 1.5098: real time 1.5208 + -------------------------------------------- + LOOP: cpu time 12.4810: real time 12.5767 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99123173 + --------------------------------------------------- + free energy TOTEN = -20.99123173 eV + + energy without entropy = -20.99123173 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4558: real time 0.4597 + HAMIL1: cpu time 2.5418: real time 2.5627 + LRDIAG: cpu time 1.5509: real time 1.5609 + LRDIIS: cpu time 6.1694: real time 6.2199 + LRDIAG: cpu time 1.5334: real time 1.5451 + -------------------------------------------- + LOOP: cpu time 12.3435: real time 12.4413 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99123188 + --------------------------------------------------- + free energy TOTEN = -20.99123188 eV + + energy without entropy = -20.99123188 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4586: real time 0.4620 + HAMIL1: cpu time 2.2726: real time 2.2910 + LRDIAG: cpu time 1.4988: real time 1.5092 + LRDIIS: cpu time 7.2104: real time 7.2662 + LRDIAG: cpu time 1.5065: real time 1.5182 + -------------------------------------------- + LOOP: cpu time 13.0373: real time 13.1375 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99123191 + --------------------------------------------------- + free energy TOTEN = -20.99123191 eV + + energy without entropy = -20.99123191 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 41.982 0.000 0.000 + dielectric tensor component 1 : 7.111 0.000 0.000 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.6291: real time 0.8214 + HAMIL1: cpu time 2.3580: real time 2.8627 + LRDIAG: cpu time 1.5233: real time 1.5635 + LRDIIS: cpu time 4.4388: real time 4.4786 + LRDIAG: cpu time 1.5538: real time 1.5663 + -------------------------------------------- + LOOP: cpu time 10.5331: real time 11.3237 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.77695726 + --------------------------------------------------- + free energy TOTEN = -16.77695726 eV + + energy without entropy = -16.77695726 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4380: real time 0.4422 + HAMIL1: cpu time 2.3210: real time 2.3392 + LRDIAG: cpu time 1.5721: real time 1.5854 + LRDIIS: cpu time 3.7811: real time 3.8113 + LRDIAG: cpu time 1.5669: real time 1.5791 + -------------------------------------------- + LOOP: cpu time 9.7357: real time 9.8144 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.54925307 + --------------------------------------------------- + free energy TOTEN = -20.54925307 eV + + energy without entropy = -20.54925307 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4531: real time 0.4568 + HAMIL1: cpu time 2.5464: real time 2.5661 + LRDIAG: cpu time 1.6059: real time 1.6162 + LRDIIS: cpu time 4.2281: real time 4.2636 + LRDIAG: cpu time 1.5814: real time 1.5922 + -------------------------------------------- + LOOP: cpu time 10.4601: real time 10.5408 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.96304211 + --------------------------------------------------- + free energy TOTEN = -20.96304211 eV + + energy without entropy = -20.96304211 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4530: real time 0.4593 + HAMIL1: cpu time 2.5391: real time 2.5574 + LRDIAG: cpu time 1.6060: real time 1.6175 + LRDIIS: cpu time 4.2844: real time 4.3204 + LRDIAG: cpu time 1.4569: real time 1.4682 + -------------------------------------------- + LOOP: cpu time 10.3526: real time 10.4365 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98470211 + --------------------------------------------------- + free energy TOTEN = -20.98470211 eV + + energy without entropy = -20.98470211 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4251: real time 0.4283 + HAMIL1: cpu time 2.4134: real time 2.4342 + LRDIAG: cpu time 1.4830: real time 1.4939 + LRDIIS: cpu time 5.0376: real time 5.0774 + LRDIAG: cpu time 1.5515: real time 1.5628 + -------------------------------------------- + LOOP: cpu time 10.9668: real time 11.0534 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98721214 + --------------------------------------------------- + free energy TOTEN = -20.98721214 eV + + energy without entropy = -20.98721214 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4522: real time 0.4560 + HAMIL1: cpu time 2.5620: real time 2.5823 + LRDIAG: cpu time 1.5822: real time 1.5937 + LRDIIS: cpu time 4.4025: real time 4.4397 + LRDIAG: cpu time 1.4919: real time 1.5031 + -------------------------------------------- + LOOP: cpu time 10.5101: real time 10.5946 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98738882 + --------------------------------------------------- + free energy TOTEN = -20.98738882 eV + + energy without entropy = -20.98738882 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4096: real time 0.4126 + HAMIL1: cpu time 2.2590: real time 2.5819 + LRDIAG: cpu time 1.5268: real time 1.5382 + LRDIIS: cpu time 5.0520: real time 5.0957 + LRDIAG: cpu time 1.5046: real time 1.5160 + -------------------------------------------- + LOOP: cpu time 10.7677: real time 11.1606 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98739717 + --------------------------------------------------- + free energy TOTEN = -20.98739717 eV + + energy without entropy = -20.98739717 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4110: real time 0.4158 + HAMIL1: cpu time 2.5513: real time 2.5723 + LRDIAG: cpu time 1.5956: real time 1.6062 + LRDIIS: cpu time 6.4140: real time 6.4637 + LRDIAG: cpu time 1.5700: real time 1.5817 + -------------------------------------------- + LOOP: cpu time 12.5908: real time 12.6892 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98739785 + --------------------------------------------------- + free energy TOTEN = -20.98739785 eV + + energy without entropy = -20.98739785 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4533: real time 0.4569 + HAMIL1: cpu time 2.5802: real time 2.6015 + LRDIAG: cpu time 1.6055: real time 1.6172 + LRDIIS: cpu time 6.6809: real time 6.7331 + LRDIAG: cpu time 1.4948: real time 1.5061 + -------------------------------------------- + LOOP: cpu time 12.8199: real time 12.9204 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98739799 + --------------------------------------------------- + free energy TOTEN = -20.98739799 eV + + energy without entropy = -20.98739799 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4160: real time 0.4191 + HAMIL1: cpu time 2.4856: real time 2.5047 + LRDIAG: cpu time 1.5920: real time 1.6024 + LRDIIS: cpu time 6.9032: real time 6.9592 + LRDIAG: cpu time 1.5521: real time 1.5620 + -------------------------------------------- + LOOP: cpu time 13.0206: real time 13.1198 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98739802 + --------------------------------------------------- + free energy TOTEN = -20.98739802 eV + + energy without entropy = -20.98739802 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : 0.000 41.975 0.133 + dielectric tensor component 2 : 0.000 7.110 0.019 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.6327: real time 0.7877 + HAMIL1: cpu time 2.1833: real time 2.8053 + LRDIAG: cpu time 1.4709: real time 1.5078 + LRDIIS: cpu time 4.5614: real time 4.6004 + LRDIAG: cpu time 1.5462: real time 1.5582 + -------------------------------------------- + LOOP: cpu time 10.3998: real time 11.2657 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.49365656 + --------------------------------------------------- + free energy TOTEN = -16.49365656 eV + + energy without entropy = -16.49365656 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4071: real time 0.4107 + HAMIL1: cpu time 2.4207: real time 2.4404 + LRDIAG: cpu time 1.5521: real time 1.5636 + LRDIIS: cpu time 3.7009: real time 3.7622 + LRDIAG: cpu time 1.5501: real time 1.5616 + -------------------------------------------- + LOOP: cpu time 9.6350: real time 9.7431 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.39506278 + --------------------------------------------------- + free energy TOTEN = -19.39506278 eV + + energy without entropy = -19.39506278 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4579: real time 0.4617 + HAMIL1: cpu time 2.5493: real time 2.5700 + LRDIAG: cpu time 1.6260: real time 1.6399 + LRDIIS: cpu time 4.1883: real time 4.2230 + LRDIAG: cpu time 1.5758: real time 1.5891 + -------------------------------------------- + LOOP: cpu time 10.4453: real time 10.5323 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.58416288 + --------------------------------------------------- + free energy TOTEN = -19.58416288 eV + + energy without entropy = -19.58416288 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4544: real time 0.4586 + HAMIL1: cpu time 2.5471: real time 2.5661 + LRDIAG: cpu time 1.6023: real time 1.6147 + LRDIIS: cpu time 4.8026: real time 4.8414 + LRDIAG: cpu time 1.4841: real time 1.4955 + -------------------------------------------- + LOOP: cpu time 10.8978: real time 10.9838 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59413380 + --------------------------------------------------- + free energy TOTEN = -19.59413380 eV + + energy without entropy = -19.59413380 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4194: real time 0.4225 + HAMIL1: cpu time 2.2090: real time 2.2281 + LRDIAG: cpu time 1.5505: real time 1.5616 + LRDIIS: cpu time 4.6259: real time 4.6641 + LRDIAG: cpu time 1.5927: real time 1.6045 + -------------------------------------------- + LOOP: cpu time 10.4034: real time 10.4872 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59501047 + --------------------------------------------------- + free energy TOTEN = -19.59501047 eV + + energy without entropy = -19.59501047 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4487: real time 0.4523 + HAMIL1: cpu time 2.5736: real time 2.5957 + LRDIAG: cpu time 1.5997: real time 1.6104 + LRDIIS: cpu time 4.8217: real time 4.8614 + LRDIAG: cpu time 1.3822: real time 1.3921 + -------------------------------------------- + LOOP: cpu time 10.8370: real time 10.9234 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59508295 + --------------------------------------------------- + free energy TOTEN = -19.59508295 eV + + energy without entropy = -19.59508295 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4294: real time 0.4337 + HAMIL1: cpu time 2.4275: real time 2.4487 + LRDIAG: cpu time 1.5047: real time 1.5146 + LRDIIS: cpu time 4.7353: real time 4.7744 + LRDIAG: cpu time 1.5061: real time 1.5166 + -------------------------------------------- + LOOP: cpu time 10.6144: real time 10.6998 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59508682 + --------------------------------------------------- + free energy TOTEN = -19.59508682 eV + + energy without entropy = -19.59508682 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4093: real time 0.4122 + HAMIL1: cpu time 2.4043: real time 2.4227 + LRDIAG: cpu time 1.5163: real time 1.5293 + LRDIIS: cpu time 5.8192: real time 5.8653 + LRDIAG: cpu time 1.5927: real time 1.6041 + -------------------------------------------- + LOOP: cpu time 11.7721: real time 11.8645 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59508719 + --------------------------------------------------- + free energy TOTEN = -19.59508719 eV + + energy without entropy = -19.59508719 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4517: real time 0.4553 + HAMIL1: cpu time 2.5399: real time 2.5587 + LRDIAG: cpu time 1.6079: real time 1.6207 + LRDIIS: cpu time 6.4784: real time 6.5291 + LRDIAG: cpu time 1.5845: real time 1.5958 + -------------------------------------------- + LOOP: cpu time 12.7006: real time 12.7983 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59508726 + --------------------------------------------------- + free energy TOTEN = -19.59508726 eV + + energy without entropy = -19.59508726 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4175: real time 0.4224 + HAMIL1: cpu time 2.2239: real time 2.2430 + LRDIAG: cpu time 1.4994: real time 1.5096 + LRDIIS: cpu time 6.3836: real time 6.4344 + LRDIAG: cpu time 1.5126: real time 1.5237 + -------------------------------------------- + LOOP: cpu time 12.0476: real time 12.1442 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59508727 + --------------------------------------------------- + free energy TOTEN = -19.59508727 eV + + energy without entropy = -19.59508727 + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4563: real time 0.4598 + HAMIL1: cpu time 2.5713: real time 2.5927 + LRDIAG: cpu time 1.5947: real time 1.6071 + LRDIIS: cpu time 6.9136: real time 6.9687 + LRDIAG: cpu time 1.3926: real time 1.4035 + -------------------------------------------- + LOOP: cpu time 12.9354: real time 13.0389 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59508728 + --------------------------------------------------- + free energy TOTEN = -19.59508728 eV + + energy without entropy = -19.59508728 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : -0.000 0.133 39.190 + dielectric tensor component 3 : -0.000 0.019 6.705 + + +-------------------------------------------------------------------------------------------------------- + + + + + HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) + ------------------------------------------------------ + 7.110982 0.000010 -0.000001 + 0.000008 7.109885 0.019312 + 0.000001 0.019306 6.704540 + ------------------------------------------------------ + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.6098: real time 0.7073 + HAMIL1: cpu time 2.7029: real time 3.3046 + LRDIAG: cpu time 1.5169: real time 1.5516 + LRDIIS: cpu time 4.4127: real time 4.4508 + LRDIAG: cpu time 1.5862: real time 1.5972 + -------------------------------------------- + LOOP: cpu time 10.8303: real time 11.6143 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.78653335 + --------------------------------------------------- + free energy TOTEN = -16.78653335 eV + + energy without entropy = -16.78653335 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4413: real time 0.4450 + HAMIL1: cpu time 2.3360: real time 2.3539 + LRDIAG: cpu time 1.6115: real time 1.6245 + LRDIIS: cpu time 4.0262: real time 4.0583 + LRDIAG: cpu time 1.5900: real time 1.6033 + MIXING: cpu time 0.0113: real time 0.0138 + -------------------------------------------- + LOOP: cpu time 10.6628: real time 10.7533 + + Broyden mixing: + rms(total) = 0.63505E+00 rms(broyden)= 0.63384E+00 + rms(prec ) = 0.72600E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.55043278 + --------------------------------------------------- + free energy TOTEN = -20.55043278 eV + + energy without entropy = -20.55043278 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4600: real time 0.4643 + HAMIL1: cpu time 2.5338: real time 2.5546 + LRDIAG: cpu time 1.5993: real time 1.6185 + LRDIIS: cpu time 4.6378: real time 4.6737 + LRDIAG: cpu time 1.5785: real time 1.5904 + MIXING: cpu time 0.0111: real time 0.0111 + -------------------------------------------- + LOOP: cpu time 11.4011: real time 11.5002 + + Broyden mixing: + rms(total) = 0.35800E+00 rms(broyden)= 0.35790E+00 + rms(prec ) = 0.40936E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0669 + 2.0669 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26141188 + -V(xc)+E(xc) XCENC = 0.33288784 + PAW double counting = 0.23799783 -0.26582915 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.40051655 + --------------------------------------------------- + free energy TOTEN = -20.35687191 eV + + energy without entropy = -20.35687191 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4167: real time 0.4196 + HAMIL1: cpu time 2.2357: real time 2.2537 + LRDIAG: cpu time 1.5187: real time 1.5287 + LRDIIS: cpu time 5.0696: real time 5.1113 + LRDIAG: cpu time 1.5324: real time 1.5447 + MIXING: cpu time 0.0144: real time 0.0145 + -------------------------------------------- + LOOP: cpu time 11.3936: real time 11.4829 + + Broyden mixing: + rms(total) = 0.83835E-01 rms(broyden)= 0.83812E-01 + rms(prec ) = 0.92489E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8266 + 1.3406 2.3127 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.19768161 + -V(xc)+E(xc) XCENC = 1.65125430 + PAW double counting = 0.86711125 -0.91755555 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.02577822 + --------------------------------------------------- + free energy TOTEN = -19.62264984 eV + + energy without entropy = -19.62264984 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4520: real time 0.4556 + HAMIL1: cpu time 2.5675: real time 2.5881 + LRDIAG: cpu time 1.5912: real time 1.6029 + LRDIIS: cpu time 5.9382: real time 5.9852 + LRDIAG: cpu time 1.3866: real time 1.3978 + MIXING: cpu time 0.0127: real time 0.0128 + -------------------------------------------- + LOOP: cpu time 12.5278: real time 12.6264 + + Broyden mixing: + rms(total) = 0.33647E-01 rms(broyden)= 0.33638E-01 + rms(prec ) = 0.36605E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6603 + 2.5733 0.8399 1.5676 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.37096010 + -V(xc)+E(xc) XCENC = 1.98475390 + PAW double counting = 0.98925391 -1.03306145 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.07616913 + --------------------------------------------------- + free energy TOTEN = -19.50618287 eV + + energy without entropy = -19.50618287 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4469: real time 0.4509 + HAMIL1: cpu time 2.3417: real time 2.3607 + LRDIAG: cpu time 1.5323: real time 1.5446 + LRDIIS: cpu time 5.5350: real time 5.5793 + LRDIAG: cpu time 1.5073: real time 1.5192 + MIXING: cpu time 0.0130: real time 0.0132 + -------------------------------------------- + LOOP: cpu time 11.9470: real time 12.0431 + + Broyden mixing: + rms(total) = 0.13615E-01 rms(broyden)= 0.13612E-01 + rms(prec ) = 0.14935E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6560 + 2.7456 1.8597 1.2869 0.7317 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42253772 + -V(xc)+E(xc) XCENC = 2.10179477 + PAW double counting = 1.04287470 -1.08493748 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09456437 + --------------------------------------------------- + free energy TOTEN = -19.45737010 eV + + energy without entropy = -19.45737010 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4461: real time 0.4501 + HAMIL1: cpu time 2.3171: real time 2.3355 + LRDIAG: cpu time 1.6078: real time 1.6202 + LRDIIS: cpu time 5.8923: real time 5.9423 + LRDIAG: cpu time 1.5790: real time 1.5901 + MIXING: cpu time 0.0144: real time 0.0145 + -------------------------------------------- + LOOP: cpu time 12.5115: real time 12.6124 + + Broyden mixing: + rms(total) = 0.31899E-02 rms(broyden)= 0.31887E-02 + rms(prec ) = 0.35048E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5624 + 2.6022 2.1287 1.3796 0.9786 0.7228 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43243314 + -V(xc)+E(xc) XCENC = 2.14568626 + PAW double counting = 1.06715678 -1.10843917 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11204264 + --------------------------------------------------- + free energy TOTEN = -19.44007191 eV + + energy without entropy = -19.44007191 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4493: real time 0.4543 + HAMIL1: cpu time 2.5664: real time 2.5877 + LRDIAG: cpu time 1.6179: real time 1.6292 + LRDIIS: cpu time 7.3130: real time 7.3744 + LRDIAG: cpu time 1.4919: real time 1.5023 + MIXING: cpu time 0.0122: real time 0.0125 + -------------------------------------------- + LOOP: cpu time 13.9704: real time 14.0871 + + Broyden mixing: + rms(total) = 0.17221E-02 rms(broyden)= 0.17216E-02 + rms(prec ) = 0.18843E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5171 + 2.5815 2.2423 1.4291 1.0411 1.0411 0.7672 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42588623 + -V(xc)+E(xc) XCENC = 2.13907697 + PAW double counting = 1.06498215 -1.10630171 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11574597 + --------------------------------------------------- + free energy TOTEN = -19.44387478 eV + + energy without entropy = -19.44387478 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4269: real time 0.4330 + HAMIL1: cpu time 2.4737: real time 2.4922 + LRDIAG: cpu time 1.6098: real time 1.6215 + LRDIIS: cpu time 7.5956: real time 7.6564 + LRDIAG: cpu time 1.5706: real time 1.5827 + MIXING: cpu time 0.0140: real time 0.0142 + -------------------------------------------- + LOOP: cpu time 14.3361: real time 14.4509 + + Broyden mixing: + rms(total) = 0.73784E-03 rms(broyden)= 0.73768E-03 + rms(prec ) = 0.83130E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5931 + 2.8446 2.4522 1.9973 1.3263 1.0062 0.7626 0.7626 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42607031 + -V(xc)+E(xc) XCENC = 2.14089588 + PAW double counting = 1.06559322 -1.10692639 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11693970 + --------------------------------------------------- + free energy TOTEN = -19.44344729 eV + + energy without entropy = -19.44344729 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4571: real time 0.4610 + HAMIL1: cpu time 2.5960: real time 2.6168 + LRDIAG: cpu time 1.5094: real time 1.5218 + LRDIIS: cpu time 6.5069: real time 6.5599 + LRDIAG: cpu time 1.5664: real time 1.5783 + MIXING: cpu time 0.0125: real time 0.0127 + -------------------------------------------- + LOOP: cpu time 13.1866: real time 13.2944 + + Broyden mixing: + rms(total) = 0.17648E-03 rms(broyden)= 0.17644E-03 + rms(prec ) = 0.19981E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5064 + 2.8230 2.4090 1.9667 1.3747 1.0017 0.8180 0.8289 0.8289 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42740135 + -V(xc)+E(xc) XCENC = 2.14450583 + PAW double counting = 1.06707840 -1.10845293 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11782063 + --------------------------------------------------- + free energy TOTEN = -19.44209068 eV + + energy without entropy = -19.44209068 + + +----------------------------------------- Iteration 1( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4097: real time 0.4132 + HAMIL1: cpu time 2.4402: real time 2.4623 + LRDIAG: cpu time 1.5479: real time 1.5592 + LRDIIS: cpu time 7.9129: real time 7.9766 + LRDIAG: cpu time 1.5880: real time 1.6003 + MIXING: cpu time 0.0164: real time 0.0166 + -------------------------------------------- + LOOP: cpu time 14.5665: real time 14.6845 + + Broyden mixing: + rms(total) = 0.94268E-04 rms(broyden)= 0.94215E-04 + rms(prec ) = 0.10209E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4376 + 2.8174 2.3903 1.9633 1.3841 1.0326 1.0326 0.8144 0.8144 0.6896 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42743495 + -V(xc)+E(xc) XCENC = 2.14462849 + PAW double counting = 1.06710813 -1.10847868 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11792661 + --------------------------------------------------- + free energy TOTEN = -19.44210362 eV + + energy without entropy = -19.44210362 + + +----------------------------------------- Iteration 1( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4534: real time 0.4578 + HAMIL1: cpu time 2.5689: real time 2.5886 + LRDIAG: cpu time 1.6170: real time 1.6298 + LRDIIS: cpu time 7.8264: real time 7.8870 + LRDIAG: cpu time 1.5779: real time 1.5891 + MIXING: cpu time 0.0143: real time 0.0144 + -------------------------------------------- + LOOP: cpu time 14.7104: real time 14.8240 + + Broyden mixing: + rms(total) = 0.68229E-04 rms(broyden)= 0.68222E-04 + rms(prec ) = 0.73144E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4705 + 2.8271 2.4048 1.9705 1.9705 1.3497 1.0949 0.8290 0.8290 0.7973 0.6321 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42747502 + -V(xc)+E(xc) XCENC = 2.14472315 + PAW double counting = 1.06716119 -1.10853267 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11785233 + --------------------------------------------------- + free energy TOTEN = -19.44197567 eV + + energy without entropy = -19.44197567 + + +----------------------------------------- Iteration 1( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4083: real time 0.4117 + HAMIL1: cpu time 2.2229: real time 2.2422 + LRDIAG: cpu time 1.5002: real time 1.5103 + LRDIIS: cpu time 7.6452: real time 7.7077 + LRDIAG: cpu time 1.5433: real time 1.5555 + MIXING: cpu time 0.0157: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 13.9599: real time 14.0736 + + Broyden mixing: + rms(total) = 0.32556E-04 rms(broyden)= 0.32548E-04 + rms(prec ) = 0.38209E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4418 + 2.8798 2.4832 2.2909 1.8518 1.4151 1.0119 1.0119 0.8065 0.8065 0.7573 + 0.5448 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42750361 + -V(xc)+E(xc) XCENC = 2.14484130 + PAW double counting = 1.06721955 -1.10859346 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11790152 + --------------------------------------------------- + free energy TOTEN = -19.44193774 eV + + energy without entropy = -19.44193774 + + +----------------------------------------- Iteration 1( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4592: real time 0.4630 + HAMIL1: cpu time 2.5457: real time 2.5657 + LRDIAG: cpu time 1.5844: real time 1.5963 + LRDIIS: cpu time 7.1492: real time 7.2106 + LRDIAG: cpu time 1.5339: real time 1.5455 + MIXING: cpu time 0.0166: real time 0.0167 + -------------------------------------------- + LOOP: cpu time 13.8631: real time 13.9763 + + Broyden mixing: + rms(total) = 0.99894E-05 rms(broyden)= 0.99615E-05 + rms(prec ) = 0.11017E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3778 + 2.8810 2.5157 2.2703 1.9025 1.3627 0.9655 0.9655 0.8802 0.8802 0.8061 + 0.6154 0.4890 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752658 + -V(xc)+E(xc) XCENC = 2.14488354 + PAW double counting = 1.06723900 -1.10861490 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11790639 + --------------------------------------------------- + free energy TOTEN = -19.44192533 eV + + energy without entropy = -19.44192533 + + +----------------------------------------- Iteration 1( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4387: real time 0.4430 + HAMIL1: cpu time 2.2674: real time 2.2852 + LRDIAG: cpu time 1.5587: real time 1.5707 + LRDIIS: cpu time 8.0718: real time 8.1363 + LRDIAG: cpu time 1.5586: real time 1.5700 + MIXING: cpu time 0.0176: real time 0.0178 + -------------------------------------------- + LOOP: cpu time 14.5752: real time 14.6901 + + Broyden mixing: + rms(total) = 0.12526E-04 rms(broyden)= 0.12512E-04 + rms(prec ) = 0.13789E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3153 + 2.8886 2.4770 2.2653 1.9312 1.3588 1.0454 1.0454 0.9123 0.7641 0.7641 + 0.6692 0.6692 0.3086 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752247 + -V(xc)+E(xc) XCENC = 2.14488186 + PAW double counting = 1.06723473 -1.10861039 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11787348 + --------------------------------------------------- + free energy TOTEN = -19.44188975 eV + + energy without entropy = -19.44188975 + + +----------------------------------------- Iteration 1( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4556: real time 0.4592 + HAMIL1: cpu time 2.5602: real time 2.5811 + LRDIAG: cpu time 1.6025: real time 1.6139 + LRDIIS: cpu time 8.4858: real time 8.5539 + LRDIAG: cpu time 1.5555: real time 1.5661 + MIXING: cpu time 0.0160: real time 0.0161 + -------------------------------------------- + LOOP: cpu time 15.2027: real time 15.3224 + + Broyden mixing: + rms(total) = 0.61310E-05 rms(broyden)= 0.61055E-05 + rms(prec ) = 0.65357E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2988 + 2.8843 2.5554 2.2722 1.8507 1.3798 1.3798 1.0492 1.0492 0.7641 0.7641 + 0.7347 0.7347 0.5235 0.2410 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752394 + -V(xc)+E(xc) XCENC = 2.14488499 + PAW double counting = 1.06723557 -1.10861078 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11797081 + --------------------------------------------------- + free energy TOTEN = -19.44198496 eV + + energy without entropy = -19.44198496 + + +----------------------------------------- Iteration 1( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4278: real time 0.4310 + HAMIL1: cpu time 2.1988: real time 2.2159 + LRDIAG: cpu time 1.5068: real time 1.5193 + LRDIIS: cpu time 8.5915: real time 8.6599 + LRDIAG: cpu time 1.5557: real time 1.5654 + MIXING: cpu time 0.0183: real time 0.0184 + -------------------------------------------- + LOOP: cpu time 14.9116: real time 15.0295 + + Broyden mixing: + rms(total) = 0.89173E-05 rms(broyden)= 0.89007E-05 + rms(prec ) = 0.97450E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2648 + 2.8932 2.6011 2.2780 1.8841 1.6014 1.4236 1.0421 1.0421 0.7680 0.7680 + 0.7407 0.5923 0.5923 0.5427 0.2025 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752370 + -V(xc)+E(xc) XCENC = 2.14488401 + PAW double counting = 1.06723246 -1.10860788 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11794119 + --------------------------------------------------- + free energy TOTEN = -19.44195631 eV + + energy without entropy = -19.44195631 + + +----------------------------------------- Iteration 1( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4497: real time 0.4532 + HAMIL1: cpu time 2.5146: real time 2.5336 + LRDIAG: cpu time 1.5815: real time 1.5945 + LRDIIS: cpu time 7.9085: real time 7.9741 + LRDIAG: cpu time 1.5724: real time 1.5833 + MIXING: cpu time 0.0206: real time 0.0208 + -------------------------------------------- + LOOP: cpu time 14.6474: real time 14.7646 + + Broyden mixing: + rms(total) = 0.48777E-05 rms(broyden)= 0.48509E-05 + rms(prec ) = 0.53432E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2180 + 2.8951 2.6111 2.2845 1.8857 1.8062 1.4092 1.0313 1.0313 0.7750 0.7750 + 0.7456 0.6449 0.5473 0.4853 0.3733 0.1872 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752406 + -V(xc)+E(xc) XCENC = 2.14488538 + PAW double counting = 1.06723242 -1.10860798 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791171 + --------------------------------------------------- + free energy TOTEN = -19.44192595 eV + + energy without entropy = -19.44192595 + + +----------------------------------------- Iteration 1( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4478: real time 0.4530 + HAMIL1: cpu time 2.5116: real time 2.5320 + LRDIAG: cpu time 1.5916: real time 1.6018 + LRDIIS: cpu time 8.7981: real time 8.8682 + LRDIAG: cpu time 1.5638: real time 1.5761 + MIXING: cpu time 0.0198: real time 0.0199 + -------------------------------------------- + LOOP: cpu time 15.5213: real time 15.6440 + + Broyden mixing: + rms(total) = 0.74599E-05 rms(broyden)= 0.74439E-05 + rms(prec ) = 0.81349E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1615 + 2.9009 2.5958 2.2715 2.0058 1.6334 1.4708 1.0360 1.0360 0.7778 0.7778 + 0.7439 0.5923 0.5678 0.5678 0.3001 0.3001 0.1678 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752421 + -V(xc)+E(xc) XCENC = 2.14488574 + PAW double counting = 1.06723134 -1.10860665 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11787695 + --------------------------------------------------- + free energy TOTEN = -19.44189073 eV + + energy without entropy = -19.44189073 + + +----------------------------------------- Iteration 1( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4495: real time 0.4532 + HAMIL1: cpu time 2.5235: real time 2.5437 + LRDIAG: cpu time 1.5982: real time 1.6105 + LRDIIS: cpu time 8.8222: real time 8.8916 + LRDIAG: cpu time 1.5588: real time 1.5689 + MIXING: cpu time 0.0207: real time 0.0209 + -------------------------------------------- + LOOP: cpu time 15.5689: real time 15.6914 + + Broyden mixing: + rms(total) = 0.41424E-05 rms(broyden)= 0.41157E-05 + rms(prec ) = 0.44534E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1095 + 2.9004 2.6021 2.2837 1.9942 1.6604 1.4605 1.0319 1.0319 0.7818 0.7818 + 0.7444 0.6112 0.5314 0.5314 0.3315 0.3315 0.2232 0.1381 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752414 + -V(xc)+E(xc) XCENC = 2.14488608 + PAW double counting = 1.06723186 -1.10860724 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11792971 + --------------------------------------------------- + free energy TOTEN = -19.44194314 eV + + energy without entropy = -19.44194314 + + +----------------------------------------- Iteration 1( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.4486: real time 0.4522 + HAMIL1: cpu time 2.4880: real time 2.5063 + LRDIAG: cpu time 1.5184: real time 1.5293 + LRDIIS: cpu time 8.7266: real time 8.7964 + LRDIAG: cpu time 1.5708: real time 1.5824 + MIXING: cpu time 0.0241: real time 0.0242 + -------------------------------------------- + LOOP: cpu time 15.3742: real time 15.4943 + + Broyden mixing: + rms(total) = 0.67108E-05 rms(broyden)= 0.66963E-05 + rms(prec ) = 0.73409E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0672 + 2.9038 2.5975 2.2792 2.0174 1.6513 1.4622 1.0364 1.0364 0.7822 0.7822 + 0.7441 0.6142 0.5411 0.5411 0.3993 0.2848 0.2848 0.2103 0.1085 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752416 + -V(xc)+E(xc) XCENC = 2.14488602 + PAW double counting = 1.06723143 -1.10860680 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11790962 + --------------------------------------------------- + free energy TOTEN = -19.44192312 eV + + energy without entropy = -19.44192312 + + +----------------------------------------- Iteration 1( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.4577: real time 0.4614 + HAMIL1: cpu time 2.2147: real time 2.2335 + LRDIAG: cpu time 1.4184: real time 1.4282 + LRDIIS: cpu time 8.4219: real time 8.4896 + LRDIAG: cpu time 1.4895: real time 1.5015 + MIXING: cpu time 0.0199: real time 0.0200 + -------------------------------------------- + LOOP: cpu time 14.5582: real time 14.6745 + + Broyden mixing: + rms(total) = 0.38944E-05 rms(broyden)= 0.38723E-05 + rms(prec ) = 0.41374E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0208 + 2.9070 2.5954 2.2776 2.0014 1.6166 1.4710 1.0365 1.0365 0.7918 0.7918 + 0.7480 0.6147 0.5804 0.5804 0.3289 0.3289 0.2571 0.2007 0.0901 0.1611 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752426 + -V(xc)+E(xc) XCENC = 2.14488632 + PAW double counting = 1.06723157 -1.10860699 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11795258 + --------------------------------------------------- + free energy TOTEN = -19.44196594 eV + + energy without entropy = -19.44196594 + + +----------------------------------------- Iteration 1( 23) --------------------------------------- + + + POT+DIJ: cpu time 0.3793: real time 0.3823 + HAMIL1: cpu time 2.4562: real time 2.4756 + LRDIAG: cpu time 1.5817: real time 1.5993 + LRDIIS: cpu time 9.1357: real time 9.2113 + LRDIAG: cpu time 1.4984: real time 1.5093 + MIXING: cpu time 0.0188: real time 0.0189 + -------------------------------------------- + LOOP: cpu time 15.5839: real time 15.7160 + + Broyden mixing: + rms(total) = 0.63965E-05 rms(broyden)= 0.63830E-05 + rms(prec ) = 0.69837E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9773 + 2.9079 2.5909 2.2744 2.0171 1.5811 1.4959 1.0397 1.0397 0.7902 0.7902 + 0.7471 0.6118 0.5677 0.5677 0.3539 0.3539 0.2741 0.1858 0.1308 0.1308 + 0.0730 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752438 + -V(xc)+E(xc) XCENC = 2.14488650 + PAW double counting = 1.06723171 -1.10860708 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791077 + --------------------------------------------------- + free energy TOTEN = -19.44192401 eV + + energy without entropy = -19.44192401 + + +----------------------------------------- Iteration 1( 24) --------------------------------------- + + + POT+DIJ: cpu time 0.3843: real time 0.3874 + HAMIL1: cpu time 2.2136: real time 2.2321 + LRDIAG: cpu time 1.5879: real time 1.5995 + LRDIIS: cpu time 8.4982: real time 8.5703 + LRDIAG: cpu time 1.5090: real time 1.5194 + MIXING: cpu time 0.0244: real time 0.0246 + -------------------------------------------- + LOOP: cpu time 14.8329: real time 14.9538 + + Broyden mixing: + rms(total) = 0.43700E-05 rms(broyden)= 0.43513E-05 + rms(prec ) = 0.45211E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9441 + 2.9057 2.6175 2.2900 1.9655 1.6802 1.4297 1.0386 1.0386 0.7887 0.7887 + 0.7454 0.6051 0.5965 0.5965 0.3651 0.3651 0.2464 0.2208 0.1474 0.1474 + 0.0599 0.1323 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752437 + -V(xc)+E(xc) XCENC = 2.14488659 + PAW double counting = 1.06723162 -1.10860702 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11785866 + --------------------------------------------------- + free energy TOTEN = -19.44187184 eV + + energy without entropy = -19.44187184 + + +----------------------------------------- Iteration 1( 25) --------------------------------------- + + + POT+DIJ: cpu time 0.4425: real time 0.4471 + HAMIL1: cpu time 2.3217: real time 2.3422 + LRDIAG: cpu time 1.6065: real time 1.6179 + LRDIIS: cpu time 9.4193: real time 9.4949 + LRDIAG: cpu time 1.5719: real time 1.5840 + MIXING: cpu time 0.0241: real time 0.0243 + -------------------------------------------- + LOOP: cpu time 16.0600: real time 16.1901 + + Broyden mixing: + rms(total) = 0.50474E-05 rms(broyden)= 0.50325E-05 + rms(prec ) = 0.54051E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9168 + 2.9065 2.6251 2.2879 2.0112 1.6928 1.4425 1.0341 1.0341 0.7817 0.7817 + 0.7407 0.6029 0.5610 0.5610 0.3883 0.3883 0.2819 0.2819 0.2109 0.1474 + 0.1474 0.0535 0.1240 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752450 + -V(xc)+E(xc) XCENC = 2.14488655 + PAW double counting = 1.06723153 -1.10860687 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11794532 + --------------------------------------------------- + free energy TOTEN = -19.44195861 eV + + energy without entropy = -19.44195861 + + +----------------------------------------- Iteration 1( 26) --------------------------------------- + + + POT+DIJ: cpu time 0.4592: real time 0.4629 + HAMIL1: cpu time 2.5745: real time 2.5945 + LRDIAG: cpu time 1.6121: real time 1.6246 + LRDIIS: cpu time 9.3670: real time 9.4431 + LRDIAG: cpu time 1.5788: real time 1.5909 + MIXING: cpu time 0.0261: real time 0.0265 + -------------------------------------------- + LOOP: cpu time 16.2707: real time 16.4001 + + Broyden mixing: + rms(total) = 0.34307E-05 rms(broyden)= 0.34108E-05 + rms(prec ) = 0.36095E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8891 + 2.9093 2.6338 2.2883 2.0121 1.6623 1.4646 1.0279 1.0279 0.7861 0.7861 + 0.7466 0.5993 0.5885 0.5885 0.4188 0.4188 0.2599 0.2599 0.2172 0.2172 + 0.0520 0.1314 0.1314 0.1112 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752442 + -V(xc)+E(xc) XCENC = 2.14488652 + PAW double counting = 1.06723129 -1.10860673 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11788063 + --------------------------------------------------- + free energy TOTEN = -19.44189397 eV + + energy without entropy = -19.44189397 + + +----------------------------------------- Iteration 1( 27) --------------------------------------- + + + POT+DIJ: cpu time 0.4603: real time 0.4645 + HAMIL1: cpu time 2.5695: real time 2.5893 + LRDIAG: cpu time 1.5640: real time 1.5762 + LRDIIS: cpu time 8.3665: real time 8.4372 + LRDIAG: cpu time 1.4770: real time 1.4866 + MIXING: cpu time 0.0254: real time 0.0261 + -------------------------------------------- + LOOP: cpu time 15.0830: real time 15.2067 + + Broyden mixing: + rms(total) = 0.52480E-05 rms(broyden)= 0.52338E-05 + rms(prec ) = 0.56281E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8629 + 2.9102 2.6372 2.2943 2.0311 1.6683 1.4660 1.0322 1.0322 0.7821 0.7821 + 0.7400 0.6283 0.6283 0.5989 0.3573 0.3573 0.3224 0.3224 0.2112 0.2112 + 0.1269 0.1269 0.0510 0.1006 0.1543 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752439 + -V(xc)+E(xc) XCENC = 2.14488652 + PAW double counting = 1.06723133 -1.10860655 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11789503 + --------------------------------------------------- + free energy TOTEN = -19.44190813 eV + + energy without entropy = -19.44190813 + + +----------------------------------------- Iteration 1( 28) --------------------------------------- + + + POT+DIJ: cpu time 0.4545: real time 0.4585 + HAMIL1: cpu time 2.5390: real time 2.5580 + LRDIAG: cpu time 1.5706: real time 1.5844 + LRDIIS: cpu time 9.0533: real time 9.1292 + LRDIAG: cpu time 1.4348: real time 1.4452 + MIXING: cpu time 0.0233: real time 0.0237 + -------------------------------------------- + LOOP: cpu time 15.6617: real time 15.7921 + + Broyden mixing: + rms(total) = 0.25538E-05 rms(broyden)= 0.25285E-05 + rms(prec ) = 0.27170E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8372 + 2.9125 2.6162 2.2973 2.0642 1.6440 1.4800 1.0362 1.0362 0.7852 0.7852 + 0.7445 0.5863 0.5373 0.5373 0.4745 0.4745 0.3299 0.3299 0.1978 0.1978 + 0.1317 0.1317 0.1780 0.0506 0.0844 0.1241 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752443 + -V(xc)+E(xc) XCENC = 2.14488661 + PAW double counting = 1.06723178 -1.10860714 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11790505 + --------------------------------------------------- + free energy TOTEN = -19.44191823 eV + + energy without entropy = -19.44191823 + + +----------------------------------------- Iteration 1( 29) --------------------------------------- + + + POT+DIJ: cpu time 0.4410: real time 0.4444 + HAMIL1: cpu time 2.2812: real time 2.3010 + LRDIAG: cpu time 1.5576: real time 1.5682 + LRDIIS: cpu time 8.6485: real time 8.7217 + LRDIAG: cpu time 1.4942: real time 1.5062 + MIXING: cpu time 0.0275: real time 0.0278 + -------------------------------------------- + LOOP: cpu time 15.0690: real time 15.1928 + + Broyden mixing: + rms(total) = 0.49671E-05 rms(broyden)= 0.49556E-05 + rms(prec ) = 0.53562E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8140 + 2.9144 2.6070 2.3027 2.0803 1.6813 1.4572 1.0404 1.0404 0.7894 0.7894 + 0.7447 0.5989 0.5216 0.5216 0.4719 0.4719 0.3320 0.3320 0.2166 0.2166 + 0.1361 0.1361 0.1666 0.1666 0.0503 0.1182 0.0749 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752449 + -V(xc)+E(xc) XCENC = 2.14488674 + PAW double counting = 1.06723194 -1.10860728 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791136 + --------------------------------------------------- + free energy TOTEN = -19.44192444 eV + + energy without entropy = -19.44192444 + + +----------------------------------------- Iteration 1( 30) --------------------------------------- + + + POT+DIJ: cpu time 0.4633: real time 0.4678 + HAMIL1: cpu time 2.5724: real time 2.5922 + LRDIAG: cpu time 1.5901: real time 1.6026 + LRDIIS: cpu time 9.6232: real time 9.7031 + LRDIAG: cpu time 1.5623: real time 1.5756 + MIXING: cpu time 0.0283: real time 0.0286 + -------------------------------------------- + LOOP: cpu time 16.4892: real time 16.6244 + + Broyden mixing: + rms(total) = 0.29604E-05 rms(broyden)= 0.29404E-05 + rms(prec ) = 0.32056E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7936 + 2.9203 2.5572 2.2840 2.1671 1.5529 1.5529 1.1038 0.9844 0.8149 0.8149 + 0.7596 0.6079 0.5359 0.5359 0.4995 0.4995 0.2905 0.2905 0.2519 0.2519 + 0.1599 0.1599 0.1285 0.1285 0.1145 0.0672 0.0501 0.1372 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752460 + -V(xc)+E(xc) XCENC = 2.14488690 + PAW double counting = 1.06723125 -1.10860660 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11797106 + --------------------------------------------------- + free energy TOTEN = -19.44198411 eV + + energy without entropy = -19.44198411 + + +----------------------------------------- Iteration 1( 31) --------------------------------------- + + + POT+DIJ: cpu time 0.4593: real time 0.4631 + HAMIL1: cpu time 2.5649: real time 2.5861 + LRDIAG: cpu time 1.5963: real time 1.6090 + LRDIIS: cpu time 9.6618: real time 9.7363 + LRDIAG: cpu time 1.5556: real time 1.5655 + MIXING: cpu time 0.0254: real time 0.0262 + -------------------------------------------- + LOOP: cpu time 16.5235: real time 16.6530 + + Broyden mixing: + rms(total) = 0.49750E-05 rms(broyden)= 0.49653E-05 + rms(prec ) = 0.54884E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7707 + 2.9194 2.5594 2.2819 2.1519 1.5495 1.5495 1.1052 0.9819 0.8139 0.8139 + 0.7556 0.6058 0.5705 0.5705 0.5105 0.5105 0.2928 0.2928 0.3025 0.1673 + 0.1673 0.2062 0.1172 0.1172 0.0499 0.0609 0.1149 0.1149 0.0975 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752461 + -V(xc)+E(xc) XCENC = 2.14488711 + PAW double counting = 1.06723140 -1.10860669 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11796207 + --------------------------------------------------- + free energy TOTEN = -19.44197485 eV + + energy without entropy = -19.44197485 + + +----------------------------------------- Iteration 1( 32) --------------------------------------- + + + POT+DIJ: cpu time 0.4032: real time 0.4060 + HAMIL1: cpu time 2.2201: real time 2.2371 + LRDIAG: cpu time 1.5160: real time 1.5265 + LRDIIS: cpu time 8.9456: real time 9.0190 + LRDIAG: cpu time 1.5870: real time 1.5980 + MIXING: cpu time 0.0312: real time 0.0315 + -------------------------------------------- + LOOP: cpu time 15.3256: real time 15.4463 + + Broyden mixing: + rms(total) = 0.35041E-05 rms(broyden)= 0.34900E-05 + rms(prec ) = 0.37677E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7458 + 2.9194 2.5613 2.2775 2.1472 1.5470 1.5470 1.1025 0.9832 0.8151 0.8151 + 0.7556 0.6041 0.6041 0.6067 0.4794 0.4794 0.2925 0.2925 0.3029 0.2084 + 0.1690 0.1690 0.1128 0.1128 0.0394 0.0505 0.0904 0.0904 0.0944 0.1033 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752461 + -V(xc)+E(xc) XCENC = 2.14488709 + PAW double counting = 1.06723198 -1.10860723 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11792685 + --------------------------------------------------- + free energy TOTEN = -19.44193962 eV + + energy without entropy = -19.44193962 + + +----------------------------------------- Iteration 1( 33) --------------------------------------- + + + POT+DIJ: cpu time 0.4591: real time 0.4634 + HAMIL1: cpu time 2.5735: real time 2.5970 + LRDIAG: cpu time 1.5883: real time 1.6046 + LRDIIS: cpu time 8.8412: real time 8.9164 + LRDIAG: cpu time 1.5172: real time 1.5282 + MIXING: cpu time 0.0329: real time 0.0332 + -------------------------------------------- + LOOP: cpu time 15.6115: real time 15.7472 + + Broyden mixing: + rms(total) = 0.46757E-05 rms(broyden)= 0.46651E-05 + rms(prec ) = 0.51408E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7246 + 2.9200 2.5582 2.2745 2.1536 1.5470 1.5470 1.1050 0.9815 0.8172 0.8172 + 0.7575 0.6033 0.5930 0.5930 0.5101 0.5101 0.2896 0.2896 0.3032 0.1731 + 0.1731 0.2048 0.1133 0.1133 0.0726 0.0726 0.1124 0.1124 0.0256 0.0502 + 0.0696 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752460 + -V(xc)+E(xc) XCENC = 2.14488707 + PAW double counting = 1.06723176 -1.10860703 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791828 + --------------------------------------------------- + free energy TOTEN = -19.44193108 eV + + energy without entropy = -19.44193108 + + +----------------------------------------- Iteration 1( 34) --------------------------------------- + + + POT+DIJ: cpu time 0.4482: real time 0.4517 + HAMIL1: cpu time 2.3059: real time 2.3241 + LRDIAG: cpu time 1.5805: real time 1.5953 + LRDIIS: cpu time 9.0724: real time 9.1479 + LRDIAG: cpu time 1.5615: real time 1.5729 + MIXING: cpu time 0.0364: real time 0.0367 + -------------------------------------------- + LOOP: cpu time 15.7064: real time 15.8351 + + Broyden mixing: + rms(total) = 0.42932E-05 rms(broyden)= 0.42815E-05 + rms(prec ) = 0.44739E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7056 + 2.9195 2.5684 2.2821 2.1267 1.5471 1.5471 1.0956 0.9883 0.8145 0.8145 + 0.7556 0.6251 0.6251 0.6011 0.5175 0.5175 0.3156 0.2873 0.2873 0.2022 + 0.1721 0.1721 0.0639 0.0639 0.1137 0.1137 0.0241 0.1085 0.1085 0.0503 + 0.0750 0.0750 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752461 + -V(xc)+E(xc) XCENC = 2.14488711 + PAW double counting = 1.06723178 -1.10860704 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11790238 + --------------------------------------------------- + free energy TOTEN = -19.44191516 eV + + energy without entropy = -19.44191516 + + +----------------------------------------- Iteration 1( 35) --------------------------------------- + + + POT+DIJ: cpu time 0.4594: real time 0.4628 + HAMIL1: cpu time 2.5697: real time 2.5915 + LRDIAG: cpu time 1.6100: real time 1.6226 + LRDIIS: cpu time 9.7163: real time 9.7934 + LRDIAG: cpu time 1.5711: real time 1.5835 + MIXING: cpu time 0.0355: real time 0.0358 + -------------------------------------------- + LOOP: cpu time 16.6391: real time 16.7720 + + Broyden mixing: + rms(total) = 0.37931E-05 rms(broyden)= 0.37814E-05 + rms(prec ) = 0.41301E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6884 + 2.9209 2.5689 2.2705 2.1383 1.5484 1.5484 1.0862 0.9955 0.8171 0.8171 + 0.7577 0.6357 0.6357 0.6016 0.5069 0.5069 0.2878 0.2878 0.3064 0.2232 + 0.1715 0.1715 0.0721 0.0721 0.1157 0.1157 0.1175 0.1175 0.1033 0.0221 + 0.0628 0.0628 0.0503 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752463 + -V(xc)+E(xc) XCENC = 2.14488707 + PAW double counting = 1.06723160 -1.10860689 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11790697 + --------------------------------------------------- + free energy TOTEN = -19.44191982 eV + + energy without entropy = -19.44191982 + + +----------------------------------------- Iteration 1( 36) --------------------------------------- + + + POT+DIJ: cpu time 0.4570: real time 0.4606 + HAMIL1: cpu time 2.5636: real time 2.5846 + LRDIAG: cpu time 1.6208: real time 1.6316 + LRDIIS: cpu time 9.5558: real time 9.6321 + LRDIAG: cpu time 1.4506: real time 1.4602 + MIXING: cpu time 0.0364: real time 0.0367 + -------------------------------------------- + LOOP: cpu time 16.2566: real time 16.3827 + + Broyden mixing: + rms(total) = 0.29496E-05 rms(broyden)= 0.29368E-05 + rms(prec ) = 0.31333E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6728 + 2.9221 2.5726 2.2944 2.1112 1.5530 1.5530 1.0865 1.0059 0.8165 0.8165 + 0.7564 0.7077 0.7077 0.5953 0.4163 0.4163 0.2739 0.2739 0.2917 0.2917 + 0.1646 0.1646 0.0786 0.0786 0.1157 0.1157 0.1599 0.1599 0.1108 0.0220 + 0.0787 0.0565 0.0565 0.0503 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752462 + -V(xc)+E(xc) XCENC = 2.14488709 + PAW double counting = 1.06723160 -1.10860683 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11798631 + --------------------------------------------------- + free energy TOTEN = -19.44199907 eV + + energy without entropy = -19.44199907 + + +----------------------------------------- Iteration 1( 37) --------------------------------------- + + + POT+DIJ: cpu time 0.4122: real time 0.4164 + HAMIL1: cpu time 2.2234: real time 2.2425 + LRDIAG: cpu time 1.5351: real time 1.5448 + LRDIIS: cpu time 9.3521: real time 9.4264 + LRDIAG: cpu time 1.5516: real time 1.5637 + MIXING: cpu time 0.0373: real time 0.0376 + -------------------------------------------- + LOOP: cpu time 15.7434: real time 15.8677 + + Broyden mixing: + rms(total) = 0.37282E-05 rms(broyden)= 0.37168E-05 + rms(prec ) = 0.40601E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6587 + 2.9237 2.5752 2.2742 2.1298 1.5496 1.5496 1.0779 1.0099 0.8206 0.8206 + 0.7576 0.6765 0.6765 0.5901 0.4855 0.4855 0.3153 0.3153 0.2614 0.2614 + 0.1484 0.1484 0.1648 0.0759 0.0759 0.1256 0.1256 0.1316 0.1316 0.1103 + 0.0219 0.0552 0.0552 0.0761 0.0502 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752475 + -V(xc)+E(xc) XCENC = 2.14488721 + PAW double counting = 1.06723145 -1.10860674 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11787920 + --------------------------------------------------- + free energy TOTEN = -19.44189203 eV + + energy without entropy = -19.44189203 + + +----------------------------------------- Iteration 1( 38) --------------------------------------- + + + POT+DIJ: cpu time 0.4580: real time 0.4616 + HAMIL1: cpu time 2.5600: real time 2.5803 + LRDIAG: cpu time 1.5345: real time 1.5493 + LRDIIS: cpu time 8.5119: real time 8.5832 + LRDIAG: cpu time 1.4916: real time 1.5026 + MIXING: cpu time 0.0384: real time 0.0387 + -------------------------------------------- + LOOP: cpu time 15.1705: real time 15.2962 + + Broyden mixing: + rms(total) = 0.26992E-05 rms(broyden)= 0.26856E-05 + rms(prec ) = 0.29110E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6450 + 2.9233 2.5841 2.2729 2.1188 1.5548 1.5548 1.0389 1.0389 0.8171 0.8171 + 0.7548 0.6806 0.6806 0.5920 0.4984 0.4984 0.3100 0.3100 0.2618 0.2618 + 0.2034 0.2034 0.1431 0.1431 0.0739 0.0739 0.1178 0.1178 0.1037 0.1037 + 0.1143 0.0219 0.0541 0.0541 0.0502 0.0736 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752468 + -V(xc)+E(xc) XCENC = 2.14488718 + PAW double counting = 1.06723185 -1.10860722 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11792274 + --------------------------------------------------- + free energy TOTEN = -19.44193561 eV + + energy without entropy = -19.44193561 + + +----------------------------------------- Iteration 1( 39) --------------------------------------- + + + POT+DIJ: cpu time 0.4456: real time 0.4492 + HAMIL1: cpu time 2.2878: real time 2.3076 + LRDIAG: cpu time 1.5595: real time 1.5709 + LRDIIS: cpu time 9.4340: real time 9.5084 + LRDIAG: cpu time 1.5834: real time 1.5955 + MIXING: cpu time 0.0424: real time 0.0428 + -------------------------------------------- + LOOP: cpu time 16.0163: real time 16.1430 + + Broyden mixing: + rms(total) = 0.33626E-05 rms(broyden)= 0.33534E-05 + rms(prec ) = 0.36622E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6299 + 2.9236 2.5827 2.2740 2.1155 1.5534 1.5534 1.0553 1.0250 0.8206 0.8206 + 0.7588 0.6776 0.6776 0.5846 0.4825 0.4825 0.3465 0.3465 0.2569 0.2569 + 0.1981 0.1981 0.1475 0.1475 0.0728 0.0728 0.1202 0.1202 0.1106 0.0914 + 0.0914 0.0219 0.0952 0.0551 0.0551 0.0652 0.0502 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752466 + -V(xc)+E(xc) XCENC = 2.14488712 + PAW double counting = 1.06723167 -1.10860697 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11787810 + --------------------------------------------------- + free energy TOTEN = -19.44189095 eV + + energy without entropy = -19.44189095 + + +----------------------------------------- Iteration 1( 40) --------------------------------------- + + + POT+DIJ: cpu time 0.4556: real time 0.4596 + HAMIL1: cpu time 2.5527: real time 2.5741 + LRDIAG: cpu time 1.6138: real time 1.6248 + LRDIIS: cpu time 9.7871: real time 9.8664 + LRDIAG: cpu time 1.5834: real time 1.5946 + MIXING: cpu time 0.0421: real time 0.0424 + -------------------------------------------- + LOOP: cpu time 16.6862: real time 16.8181 + + Broyden mixing: + rms(total) = 0.28311E-05 rms(broyden)= 0.28198E-05 + rms(prec ) = 0.31164E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6148 + 2.9241 2.5725 2.2705 2.1302 1.5507 1.5507 1.0806 1.0036 0.8265 0.8265 + 0.7604 0.6731 0.6731 0.5932 0.4818 0.4818 0.2990 0.2990 0.2570 0.2570 + 0.2497 0.2497 0.1480 0.1480 0.0727 0.0727 0.1145 0.1145 0.1176 0.0860 + 0.0860 0.0856 0.0856 0.0219 0.0554 0.0554 0.0380 0.0503 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752469 + -V(xc)+E(xc) XCENC = 2.14488715 + PAW double counting = 1.06723175 -1.10860713 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11781578 + --------------------------------------------------- + free energy TOTEN = -19.44182870 eV + + energy without entropy = -19.44182870 + + +----------------------------------------- Iteration 1( 41) --------------------------------------- + + + POT+DIJ: cpu time 0.4627: real time 0.4664 + HAMIL1: cpu time 2.5660: real time 2.5856 + LRDIAG: cpu time 1.6291: real time 1.6430 + LRDIIS: cpu time 9.8845: real time 9.9639 + LRDIAG: cpu time 1.5090: real time 1.5194 + MIXING: cpu time 0.0515: real time 0.0520 + -------------------------------------------- + LOOP: cpu time 16.6400: real time 16.7723 + + Broyden mixing: + rms(total) = 0.35756E-05 rms(broyden)= 0.35670E-05 + rms(prec ) = 0.38372E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6030 + 2.9242 2.5673 2.2784 2.1430 1.5540 1.5540 1.1015 0.9923 0.8267 0.8267 + 0.7641 0.6208 0.6208 0.5813 0.5366 0.5366 0.2710 0.2710 0.2752 0.2752 + 0.2502 0.2502 0.1619 0.1619 0.0734 0.0734 0.1147 0.1147 0.1173 0.1173 + 0.1176 0.0765 0.0765 0.0771 0.0540 0.0540 0.0219 0.0503 0.0329 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752470 + -V(xc)+E(xc) XCENC = 2.14488718 + PAW double counting = 1.06723108 -1.10860638 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11794744 + --------------------------------------------------- + free energy TOTEN = -19.44196026 eV + + energy without entropy = -19.44196026 + + +----------------------------------------- Iteration 1( 42) --------------------------------------- + + + POT+DIJ: cpu time 0.4185: real time 0.4217 + HAMIL1: cpu time 2.2134: real time 2.2314 + LRDIAG: cpu time 1.5332: real time 1.5457 + LRDIIS: cpu time 9.2188: real time 9.2920 + LRDIAG: cpu time 1.5654: real time 1.5781 + MIXING: cpu time 0.0471: real time 0.0475 + -------------------------------------------- + LOOP: cpu time 15.6318: real time 15.7564 + + Broyden mixing: + rms(total) = 0.29132E-05 rms(broyden)= 0.29032E-05 + rms(prec ) = 0.31586E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5923 + 2.9249 2.5662 2.2776 2.1370 1.5566 1.5566 1.0791 1.0077 0.8327 0.8327 + 0.7657 0.6439 0.6439 0.5854 0.5573 0.5573 0.2855 0.2855 0.2924 0.2924 + 0.2239 0.2239 0.1686 0.1686 0.0741 0.0741 0.1123 0.1123 0.0860 0.0860 + 0.0963 0.0963 0.1037 0.1037 0.0219 0.0303 0.0534 0.0534 0.0502 0.0732 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752473 + -V(xc)+E(xc) XCENC = 2.14488721 + PAW double counting = 1.06723168 -1.10860704 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11794069 + --------------------------------------------------- + free energy TOTEN = -19.44195358 eV + + energy without entropy = -19.44195358 + + +----------------------------------------- Iteration 1( 43) --------------------------------------- + + + POT+DIJ: cpu time 0.4612: real time 0.4649 + HAMIL1: cpu time 2.5537: real time 2.5741 + LRDIAG: cpu time 1.5875: real time 1.6060 + LRDIIS: cpu time 8.7013: real time 8.7744 + LRDIAG: cpu time 1.5462: real time 1.5574 + MIXING: cpu time 0.0539: real time 0.0545 + -------------------------------------------- + LOOP: cpu time 15.4346: real time 15.5660 + + Broyden mixing: + rms(total) = 0.35457E-05 rms(broyden)= 0.35369E-05 + rms(prec ) = 0.38552E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5811 + 2.9262 2.5544 2.2388 2.1856 1.5543 1.5543 1.0981 0.9714 0.8458 0.8458 + 0.7722 0.6379 0.6379 0.5893 0.5288 0.5288 0.3538 0.3538 0.2745 0.2745 + 0.2250 0.2250 0.1716 0.1716 0.1068 0.1068 0.1187 0.1187 0.0728 0.0728 + 0.1141 0.1141 0.0757 0.0757 0.0219 0.0288 0.0523 0.0523 0.0502 0.0545 + 0.0709 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752476 + -V(xc)+E(xc) XCENC = 2.14488724 + PAW double counting = 1.06723132 -1.10860656 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791045 + --------------------------------------------------- + free energy TOTEN = -19.44192320 eV + + energy without entropy = -19.44192320 + + +----------------------------------------- Iteration 1( 44) --------------------------------------- + + + POT+DIJ: cpu time 0.4062: real time 0.4094 + HAMIL1: cpu time 2.4755: real time 2.4966 + LRDIAG: cpu time 1.5181: real time 1.5287 + LRDIIS: cpu time 9.3918: real time 9.4694 + LRDIAG: cpu time 1.5791: real time 1.5896 + MIXING: cpu time 0.0595: real time 0.0600 + -------------------------------------------- + LOOP: cpu time 16.0675: real time 16.1958 + + Broyden mixing: + rms(total) = 0.26435E-05 rms(broyden)= 0.26323E-05 + rms(prec ) = 0.28599E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5680 + 2.9269 2.5472 2.2174 2.2174 1.5548 1.5548 1.1107 0.9643 0.8471 0.8471 + 0.7766 0.5919 0.5919 0.5877 0.5312 0.5312 0.3942 0.3942 0.2793 0.2793 + 0.2146 0.2146 0.1720 0.1720 0.1083 0.1083 0.1211 0.1211 0.0726 0.0726 + 0.1214 0.0739 0.0739 0.0867 0.0680 0.0680 0.0531 0.0531 0.0219 0.0272 + 0.0380 0.0503 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752473 + -V(xc)+E(xc) XCENC = 2.14488726 + PAW double counting = 1.06723172 -1.10860703 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791381 + --------------------------------------------------- + free energy TOTEN = -19.44192660 eV + + energy without entropy = -19.44192660 + + +----------------------------------------- Iteration 1( 45) --------------------------------------- + + + POT+DIJ: cpu time 0.4583: real time 0.4632 + HAMIL1: cpu time 2.5721: real time 2.5936 + LRDIAG: cpu time 1.6137: real time 1.6252 + LRDIIS: cpu time 9.8986: real time 9.9797 + LRDIAG: cpu time 1.5791: real time 1.5898 + MIXING: cpu time 0.0668: real time 0.0675 + -------------------------------------------- + LOOP: cpu time 16.8264: real time 16.9614 + + Broyden mixing: + rms(total) = 0.34508E-05 rms(broyden)= 0.34433E-05 + rms(prec ) = 0.37594E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5554 + 2.9272 2.5452 2.2191 2.2191 1.5558 1.5558 1.1089 0.9619 0.8489 0.8489 + 0.7783 0.5912 0.5801 0.5801 0.5373 0.5373 0.3935 0.3935 0.2822 0.2822 + 0.2194 0.2194 0.1701 0.1701 0.1093 0.1093 0.1188 0.1188 0.0725 0.0725 + 0.1178 0.0915 0.0722 0.0722 0.0219 0.0269 0.0370 0.0370 0.0505 0.0505 + 0.0502 0.0633 0.0633 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752476 + -V(xc)+E(xc) XCENC = 2.14488729 + PAW double counting = 1.06723136 -1.10860664 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11789623 + --------------------------------------------------- + free energy TOTEN = -19.44190897 eV + + energy without entropy = -19.44190897 + + +----------------------------------------- Iteration 1( 46) --------------------------------------- + + + POT+DIJ: cpu time 0.4595: real time 0.4631 + HAMIL1: cpu time 2.5889: real time 2.6096 + LRDIAG: cpu time 1.6040: real time 1.6167 + LRDIIS: cpu time 8.7842: real time 8.8578 + LRDIAG: cpu time 1.4106: real time 1.4195 + MIXING: cpu time 0.0555: real time 0.0560 + -------------------------------------------- + LOOP: cpu time 15.4760: real time 15.6027 + + Broyden mixing: + rms(total) = 0.28188E-05 rms(broyden)= 0.28092E-05 + rms(prec ) = 0.31023E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5458 + 2.9276 2.5487 2.2166 2.2166 1.5552 1.5552 1.1060 0.9644 0.8505 0.8505 + 0.7862 0.5838 0.5838 0.5841 0.5908 0.5908 0.3587 0.3587 0.2862 0.2862 + 0.2222 0.2222 0.1678 0.1678 0.1124 0.1124 0.1172 0.1172 0.0722 0.0722 + 0.1234 0.1099 0.0736 0.0736 0.0500 0.0500 0.0198 0.0219 0.0314 0.0520 + 0.0520 0.0624 0.0624 0.0503 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752476 + -V(xc)+E(xc) XCENC = 2.14488730 + PAW double counting = 1.06723157 -1.10860693 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11786509 + --------------------------------------------------- + free energy TOTEN = -19.44187790 eV + + energy without entropy = -19.44187790 + + +----------------------------------------- Iteration 1( 47) --------------------------------------- + + + POT+DIJ: cpu time 0.4537: real time 0.4574 + HAMIL1: cpu time 2.5724: real time 2.5930 + LRDIAG: cpu time 1.6225: real time 1.6335 + LRDIIS: cpu time 9.5326: real time 9.6119 + LRDIAG: cpu time 1.4216: real time 1.4308 + MIXING: cpu time 0.0636: real time 0.0653 + -------------------------------------------- + LOOP: cpu time 16.2242: real time 16.3539 + + Broyden mixing: + rms(total) = 0.28322E-05 rms(broyden)= 0.28231E-05 + rms(prec ) = 0.30757E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4577 + 2.7962 2.3100 2.3100 1.7283 1.7283 0.8337 0.7220 0.5543 0.5543 0.6307 + 0.4072 0.4072 0.4346 0.2751 0.2751 0.2410 0.2410 0.1601 0.1601 0.1137 + 0.1137 0.1344 0.1296 0.1296 0.1046 0.1046 0.0731 0.0731 0.0611 0.0611 + 0.0449 0.0449 0.0144 0.0273 0.0273 0.0536 0.0536 0.0604 0.0604 0.0528 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752475 + -V(xc)+E(xc) XCENC = 2.14488730 + PAW double counting = 1.06723171 -1.10860693 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791880 + --------------------------------------------------- + free energy TOTEN = -19.44193149 eV + + energy without entropy = -19.44193149 + + +----------------------------------------- Iteration 1( 48) --------------------------------------- + + + POT+DIJ: cpu time 0.4440: real time 0.4495 + HAMIL1: cpu time 2.3055: real time 2.3224 + LRDIAG: cpu time 1.5579: real time 1.5692 + LRDIIS: cpu time 8.9573: real time 9.0307 + LRDIAG: cpu time 1.5072: real time 1.5175 + MIXING: cpu time 0.0481: real time 0.0485 + -------------------------------------------- + LOOP: cpu time 15.4317: real time 15.5552 + + Broyden mixing: + rms(total) = 0.29704E-05 rms(broyden)= 0.29618E-05 + rms(prec ) = 0.32600E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4470 + 2.7965 2.3101 2.3101 1.7268 1.7268 0.8297 0.7163 0.5511 0.5511 0.6291 + 0.4406 0.4084 0.4084 0.2752 0.2752 0.2492 0.2492 0.1581 0.1581 0.1127 + 0.1127 0.1293 0.1293 0.1341 0.1036 0.1036 0.0731 0.0731 0.0603 0.0603 + 0.0436 0.0436 0.0139 0.0551 0.0551 0.0272 0.0272 0.0269 0.0533 0.0533 + 0.0643 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752483 + -V(xc)+E(xc) XCENC = 2.14488725 + PAW double counting = 1.06723168 -1.10860703 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791547 + --------------------------------------------------- + free energy TOTEN = -19.44192841 eV + + energy without entropy = -19.44192841 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 40.931 0.000 0.000 + dielectric tensor component 1 : 6.958 0.000 0.000 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.1050: real time 0.1061 + FORNL : cpu time 1.9410: real time 1.9550 + STRESS: cpu time 5.9022: real time 5.9491 + FORCOR: cpu time 0.2914: real time 0.2940 + OFIELD: cpu time 0.0016: real time 0.0016 + FORLOC: cpu time 0.1074: real time 0.1081 + FORNL : cpu time 1.9069: real time 1.9220 + STRESS: cpu time 5.8058: real time 5.8494 + FORCOR: cpu time 0.2883: real time 0.2904 + OFIELD: cpu time 0.0028: real time 0.0028 + FORNLD: cpu time 5.7761: real time 5.8235 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) + ----------------------------------------------------------------------------- + -0.00055 0.44906 -0.00114 ( -0.00000 -0.01391 0.00427) + 0.44904 0.00050 -0.00050 ( -0.01391 0.00000 0.00000) + -0.00121 -0.00053 0.00022 ( 0.00427 0.00000 0.00000) + + PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) + 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-5.53627 0.00254 -0.00031 ( -0.63483 6.00000) + 9.48070 9.48070 2.80551 -5.53680 -0.00065 -0.00172 ( -0.63483 6.00000) + ----------------------------------------------------------------------------------------- + total drift (improves with k-points): 0.00018 -0.00021 -0.00016 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.6732: real time 0.9321 + HAMIL1: cpu time 2.3544: real time 2.7904 + LRDIAG: cpu time 1.5604: real time 1.6025 + LRDIIS: cpu time 4.4792: real time 4.5156 + LRDIAG: cpu time 1.5117: real time 1.5247 + -------------------------------------------- + LOOP: cpu time 10.6769: real time 11.4648 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.77695726 + --------------------------------------------------- + free energy TOTEN = -16.77695726 eV + + energy without entropy = -16.77695726 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4495: real time 0.4562 + HAMIL1: cpu time 2.5526: real time 2.5760 + LRDIAG: cpu time 1.5334: real time 1.5452 + LRDIIS: cpu time 4.0223: real time 4.0568 + LRDIAG: cpu time 1.3626: real time 1.3720 + MIXING: cpu time 0.0131: real time 0.0134 + -------------------------------------------- + LOOP: cpu time 10.4392: real time 10.5314 + + Broyden mixing: + rms(total) = 0.63750E+00 rms(broyden)= 0.63629E+00 + rms(prec ) = 0.73010E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.54925307 + --------------------------------------------------- + free energy TOTEN = -20.54925307 eV + + energy without entropy = -20.54925307 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3780: real time 0.3827 + HAMIL1: cpu time 2.4154: real time 2.4375 + LRDIAG: cpu time 1.5184: real time 1.5303 + LRDIIS: cpu time 4.8064: real time 4.8477 + LRDIAG: cpu time 1.5475: real time 1.5585 + MIXING: cpu time 0.0109: real time 0.0110 + -------------------------------------------- + LOOP: cpu time 11.2471: real time 11.3440 + + Broyden mixing: + rms(total) = 0.36252E+00 rms(broyden)= 0.36241E+00 + rms(prec ) = 0.41376E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9034 + 1.9034 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26589608 + -V(xc)+E(xc) XCENC = 0.33327254 + PAW double counting = 0.25054788 -0.27815978 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.36154753 + --------------------------------------------------- + free energy TOTEN = -20.32178297 eV + + energy without entropy = -20.32178297 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4021: real time 0.4072 + HAMIL1: cpu time 2.3889: real time 2.4090 + LRDIAG: cpu time 1.5285: real time 1.5388 + LRDIIS: cpu time 5.4665: real time 5.5102 + LRDIAG: cpu time 1.5663: real time 1.5775 + MIXING: cpu time 0.0143: real time 0.0144 + -------------------------------------------- + LOOP: cpu time 12.0208: real time 12.1174 + + Broyden mixing: + rms(total) = 0.10996E+00 rms(broyden)= 0.10994E+00 + rms(prec ) = 0.12213E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5307 + 0.8571 2.2044 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.09957094 + -V(xc)+E(xc) XCENC = 1.50668234 + PAW double counting = 0.84780324 -0.89588812 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.03597336 + --------------------------------------------------- + free energy TOTEN = -19.67694683 eV + + energy without entropy = -19.67694683 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4577: real time 0.4612 + HAMIL1: cpu time 2.5540: real time 2.5752 + LRDIAG: cpu time 1.6046: real time 1.6158 + LRDIIS: cpu time 6.3335: real time 6.3844 + LRDIAG: cpu time 1.5661: real time 1.5772 + MIXING: cpu time 0.0134: real time 0.0136 + -------------------------------------------- + LOOP: cpu time 13.1779: real time 13.2808 + + Broyden mixing: + rms(total) = 0.49674E-01 rms(broyden)= 0.49667E-01 + rms(prec ) = 0.53996E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6023 + 2.5265 1.5179 0.7625 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.32946555 + -V(xc)+E(xc) XCENC = 1.88692301 + PAW double counting = 0.98481481 -1.03144845 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.03276986 + --------------------------------------------------- + free energy TOTEN = -19.52194605 eV + + energy without entropy = -19.52194605 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4624: real time 0.4672 + HAMIL1: cpu time 2.2731: real time 2.2909 + LRDIAG: cpu time 1.5254: real time 1.5366 + LRDIIS: cpu time 5.2878: real time 5.3320 + LRDIAG: cpu time 1.4223: real time 1.4315 + MIXING: cpu time 0.0131: real time 0.0133 + -------------------------------------------- + LOOP: cpu time 11.6013: real time 11.6942 + + Broyden mixing: + rms(total) = 0.15033E-01 rms(broyden)= 0.15029E-01 + rms(prec ) = 0.16350E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5753 + 2.6359 1.7912 1.1339 0.7403 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41864353 + -V(xc)+E(xc) XCENC = 2.08718010 + PAW double counting = 1.06764582 -1.11008357 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.06358376 + --------------------------------------------------- + free energy TOTEN = -19.43748495 eV + + energy without entropy = -19.43748495 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4534: real time 0.4591 + HAMIL1: cpu time 2.5702: real time 2.5889 + LRDIAG: cpu time 1.6242: real time 1.6366 + LRDIIS: cpu time 5.9927: real time 6.0399 + LRDIAG: cpu time 1.4201: real time 1.4313 + MIXING: cpu time 0.0112: real time 0.0113 + -------------------------------------------- + LOOP: cpu time 12.5760: real time 12.6752 + + Broyden mixing: + rms(total) = 0.48543E-02 rms(broyden)= 0.48530E-02 + rms(prec ) = 0.53367E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5019 + 2.6240 1.9012 1.3745 0.8049 0.8049 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42931087 + -V(xc)+E(xc) XCENC = 2.13261927 + PAW double counting = 1.08452364 -1.12587048 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.08356672 + --------------------------------------------------- + free energy TOTEN = -19.42160516 eV + + energy without entropy = -19.42160516 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3769: real time 0.3800 + HAMIL1: cpu time 2.2804: real time 2.2982 + LRDIAG: cpu time 1.5581: real time 1.5691 + LRDIIS: cpu time 6.8170: real time 6.8760 + LRDIAG: cpu time 1.5097: real time 1.5207 + MIXING: cpu time 0.0129: real time 0.0131 + -------------------------------------------- + LOOP: cpu time 13.1307: real time 13.2383 + + Broyden mixing: + rms(total) = 0.19736E-02 rms(broyden)= 0.19730E-02 + rms(prec ) = 0.21539E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4690 + 2.5827 2.1716 1.5038 0.9774 0.7893 0.7893 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42911818 + -V(xc)+E(xc) XCENC = 2.13820149 + PAW double counting = 1.08685936 -1.12821654 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.08695020 + --------------------------------------------------- + free energy TOTEN = -19.41922407 eV + + energy without entropy = -19.41922407 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4478: real time 0.4513 + HAMIL1: cpu time 2.3055: real time 2.3243 + LRDIAG: cpu time 1.5702: real time 1.5825 + LRDIIS: cpu time 7.7453: real time 7.8079 + LRDIAG: cpu time 1.5502: real time 1.5614 + MIXING: cpu time 0.0150: real time 0.0151 + -------------------------------------------- + LOOP: cpu time 14.2996: real time 14.4147 + + Broyden mixing: + rms(total) = 0.88620E-03 rms(broyden)= 0.88605E-03 + rms(prec ) = 0.97852E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4745 + 2.6011 2.4070 1.5951 1.2503 0.9476 0.7602 0.7602 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42850165 + -V(xc)+E(xc) XCENC = 2.14033972 + PAW double counting = 1.08726573 -1.12857673 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.08969749 + --------------------------------------------------- + free energy TOTEN = -19.41917041 eV + + energy without entropy = -19.41917041 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4559: real time 0.4612 + HAMIL1: cpu time 2.5331: real time 2.5517 + LRDIAG: cpu time 1.6139: real time 1.6258 + LRDIIS: cpu time 7.5719: real time 7.6355 + LRDIAG: cpu time 1.4914: real time 1.5013 + MIXING: cpu time 0.0133: real time 0.0134 + -------------------------------------------- + LOOP: cpu time 14.2126: real time 14.3266 + + Broyden mixing: + rms(total) = 0.35094E-03 rms(broyden)= 0.35091E-03 + rms(prec ) = 0.39685E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4741 + 2.7713 2.3838 1.8982 1.3674 0.9683 0.9261 0.7805 0.6972 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42914959 + -V(xc)+E(xc) XCENC = 2.14283349 + PAW double counting = 1.08776534 -1.12903089 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09052196 + --------------------------------------------------- + free energy TOTEN = -19.41810361 eV + + energy without entropy = -19.41810361 + + +----------------------------------------- Iteration 2( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4215: real time 0.4245 + HAMIL1: cpu time 2.4065: real time 2.4252 + LRDIAG: cpu time 1.5695: real time 1.5821 + LRDIIS: cpu time 7.5270: real time 7.5883 + LRDIAG: cpu time 1.5754: real time 1.5871 + MIXING: cpu time 0.0154: real time 0.0156 + -------------------------------------------- + LOOP: cpu time 14.1331: real time 14.2455 + + Broyden mixing: + rms(total) = 0.94855E-04 rms(broyden)= 0.94828E-04 + rms(prec ) = 0.10474E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4481 + 2.8035 2.4056 1.9745 1.4446 1.0351 1.0351 0.8560 0.7952 0.6837 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42984172 + -V(xc)+E(xc) XCENC = 2.14435596 + PAW double counting = 1.08816341 -1.12941944 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09079241 + --------------------------------------------------- + free energy TOTEN = -19.41753419 eV + + energy without entropy = -19.41753419 + + +----------------------------------------- Iteration 2( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4577: real time 0.4642 + HAMIL1: cpu time 2.5694: real time 2.5881 + LRDIAG: cpu time 1.4846: real time 1.4958 + LRDIIS: cpu time 7.5600: real time 7.6246 + LRDIAG: cpu time 1.4913: real time 1.5014 + MIXING: cpu time 0.0156: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 14.1738: real time 14.2899 + + Broyden mixing: + rms(total) = 0.56652E-04 rms(broyden)= 0.56640E-04 + rms(prec ) = 0.61592E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4385 + 2.8415 2.3743 2.0967 1.4644 1.4644 1.0307 0.8178 0.8178 0.8016 0.6755 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42990004 + -V(xc)+E(xc) XCENC = 2.14454116 + PAW double counting = 1.08818296 -1.12943935 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09095426 + --------------------------------------------------- + free energy TOTEN = -19.41756953 eV + + energy without entropy = -19.41756953 + + +----------------------------------------- Iteration 2( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4444: real time 0.4500 + HAMIL1: cpu time 2.3517: real time 2.3724 + LRDIAG: cpu time 1.5475: real time 1.5576 + LRDIIS: cpu time 7.9566: real time 8.0234 + LRDIAG: cpu time 1.5891: real time 1.6000 + MIXING: cpu time 0.0168: real time 0.0170 + -------------------------------------------- + LOOP: cpu time 14.5293: real time 14.6516 + + Broyden mixing: + rms(total) = 0.29572E-04 rms(broyden)= 0.29563E-04 + rms(prec ) = 0.33239E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4519 + 2.8861 2.4671 2.2777 1.9562 1.4092 0.9878 0.9333 0.9333 0.7719 0.7392 + 0.6089 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995854 + -V(xc)+E(xc) XCENC = 2.14466558 + PAW double counting = 1.08823607 -1.12949644 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09096070 + --------------------------------------------------- + free energy TOTEN = -19.41751402 eV + + energy without entropy = -19.41751402 + + +----------------------------------------- Iteration 2( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4570: real time 0.4609 + HAMIL1: cpu time 2.5622: real time 2.5814 + LRDIAG: cpu time 1.5975: real time 1.6091 + LRDIIS: cpu time 8.7041: real time 8.7737 + LRDIAG: cpu time 1.4416: real time 1.4518 + MIXING: cpu time 0.0170: real time 0.0172 + -------------------------------------------- + LOOP: cpu time 15.3656: real time 15.4860 + + Broyden mixing: + rms(total) = 0.14952E-04 rms(broyden)= 0.14931E-04 + rms(prec ) = 0.17028E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3756 + 2.8905 2.4713 2.2200 1.9668 1.4085 0.9993 0.9993 0.8380 0.8380 0.7501 + 0.6480 0.4773 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995925 + -V(xc)+E(xc) XCENC = 2.14470530 + PAW double counting = 1.08823684 -1.12949811 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09102389 + --------------------------------------------------- + free energy TOTEN = -19.41753911 eV + + energy without entropy = -19.41753911 + + +----------------------------------------- Iteration 2( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4130: real time 0.4161 + HAMIL1: cpu time 2.2136: real time 2.2326 + LRDIAG: cpu time 1.5364: real time 1.5470 + LRDIIS: cpu time 8.0061: real time 8.0714 + LRDIAG: cpu time 1.5609: real time 1.5734 + MIXING: cpu time 0.0172: real time 0.0173 + -------------------------------------------- + LOOP: cpu time 14.4010: real time 14.5166 + + Broyden mixing: + rms(total) = 0.12059E-04 rms(broyden)= 0.12039E-04 + rms(prec ) = 0.13217E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3024 + 2.8910 2.4808 2.1908 1.9895 1.3842 0.9966 0.9966 0.8347 0.8347 0.7220 + 0.6216 0.6216 0.3668 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42996022 + -V(xc)+E(xc) XCENC = 2.14470640 + PAW double counting = 1.08823748 -1.12949843 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09093562 + --------------------------------------------------- + free energy TOTEN = -19.41745039 eV + + energy without entropy = -19.41745039 + + +----------------------------------------- Iteration 2( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4557: real time 0.4599 + HAMIL1: cpu time 2.5832: real time 2.6034 + LRDIAG: cpu time 1.5588: real time 1.5715 + LRDIIS: cpu time 7.8293: real time 7.8933 + LRDIAG: cpu time 1.4948: real time 1.5060 + MIXING: cpu time 0.0176: real time 0.0177 + -------------------------------------------- + LOOP: cpu time 14.4962: real time 14.6131 + + Broyden mixing: + rms(total) = 0.10540E-04 rms(broyden)= 0.10516E-04 + rms(prec ) = 0.11562E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2593 + 2.8936 2.4752 2.2056 1.9783 1.3889 0.9958 0.9958 0.7235 0.7235 0.8974 + 0.7801 0.7461 0.6045 0.2225 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995798 + -V(xc)+E(xc) XCENC = 2.14470432 + PAW double counting = 1.08823422 -1.12949484 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09094540 + --------------------------------------------------- + free energy TOTEN = -19.41745968 eV + + energy without entropy = -19.41745968 + + +----------------------------------------- Iteration 2( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4489: real time 0.4525 + HAMIL1: cpu time 2.3872: real time 2.4079 + LRDIAG: cpu time 1.5263: real time 1.5368 + LRDIIS: cpu time 8.3513: real time 8.4204 + LRDIAG: cpu time 1.5753: real time 1.5878 + MIXING: cpu time 0.0197: real time 0.0199 + -------------------------------------------- + LOOP: cpu time 14.9556: real time 15.0768 + + Broyden mixing: + rms(total) = 0.85445E-05 rms(broyden)= 0.85136E-05 + rms(prec ) = 0.91767E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2178 + 2.8960 2.4949 2.1835 1.9931 1.3800 0.8448 0.8448 0.9825 0.9825 0.8929 + 0.7895 0.7393 0.6178 0.4372 0.1887 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995885 + -V(xc)+E(xc) XCENC = 2.14470526 + PAW double counting = 1.08823450 -1.12949475 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09097012 + --------------------------------------------------- + free energy TOTEN = -19.41748397 eV + + energy without entropy = -19.41748397 + + +----------------------------------------- Iteration 2( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4541: real time 0.4587 + HAMIL1: cpu time 2.5605: real time 2.5804 + LRDIAG: cpu time 1.6107: real time 1.6257 + LRDIIS: cpu time 9.0726: real time 9.1447 + LRDIAG: cpu time 1.4825: real time 1.4927 + MIXING: cpu time 0.0167: real time 0.0168 + -------------------------------------------- + LOOP: cpu time 15.7401: real time 15.8706 + + Broyden mixing: + rms(total) = 0.97682E-05 rms(broyden)= 0.97419E-05 + rms(prec ) = 0.10556E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1757 + 2.8990 2.4883 2.1568 2.0188 1.3605 0.9610 0.9610 0.9909 0.9909 0.8773 + 0.7898 0.7506 0.6071 0.3959 0.3959 0.1669 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995779 + -V(xc)+E(xc) XCENC = 2.14470423 + PAW double counting = 1.08823273 -1.12949281 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09098567 + --------------------------------------------------- + free energy TOTEN = -19.41749931 eV + + energy without entropy = -19.41749931 + + +----------------------------------------- Iteration 2( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4191: real time 0.4222 + HAMIL1: cpu time 2.2497: real time 2.2667 + LRDIAG: cpu time 1.5989: real time 1.6107 + LRDIIS: cpu time 8.4208: real time 8.4896 + LRDIAG: cpu time 1.5859: real time 1.5970 + MIXING: cpu time 0.0198: real time 0.0200 + -------------------------------------------- + LOOP: cpu time 14.8843: real time 15.0010 + + Broyden mixing: + rms(total) = 0.78972E-05 rms(broyden)= 0.78607E-05 + rms(prec ) = 0.84616E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1577 + 2.9029 2.5211 2.2178 1.9563 1.3798 1.1209 1.1209 0.9545 0.9545 0.8622 + 0.8622 0.7784 0.6327 0.5047 0.5047 0.2590 0.1486 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995756 + -V(xc)+E(xc) XCENC = 2.14470429 + PAW double counting = 1.08823284 -1.12949244 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09095051 + --------------------------------------------------- + free energy TOTEN = -19.41746339 eV + + energy without entropy = -19.41746339 + + +----------------------------------------- Iteration 2( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4511: real time 0.4560 + HAMIL1: cpu time 2.5766: real time 2.5984 + LRDIAG: cpu time 1.5115: real time 1.5215 + LRDIIS: cpu time 8.2081: real time 8.2769 + LRDIAG: cpu time 1.4813: real time 1.4909 + MIXING: cpu time 0.0206: real time 0.0208 + -------------------------------------------- + LOOP: cpu time 14.8305: real time 14.9530 + + Broyden mixing: + rms(total) = 0.81550E-05 rms(broyden)= 0.81239E-05 + rms(prec ) = 0.87849E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1214 + 2.9095 2.5181 2.2147 1.9507 1.3677 1.1454 1.1454 1.0311 0.8624 0.8624 + 0.7819 0.7819 0.6311 0.6311 0.5708 0.3596 0.2768 0.1448 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995817 + -V(xc)+E(xc) XCENC = 2.14470477 + PAW double counting = 1.08823247 -1.12949222 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09095387 + --------------------------------------------------- + free energy TOTEN = -19.41746703 eV + + energy without entropy = -19.41746703 + + +----------------------------------------- Iteration 2( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.4510: real time 0.4545 + HAMIL1: cpu time 2.2891: real time 2.3067 + LRDIAG: cpu time 1.5783: real time 1.5906 + LRDIIS: cpu time 8.6769: real time 8.7507 + LRDIAG: cpu time 1.5834: real time 1.5947 + MIXING: cpu time 0.0227: real time 0.0229 + -------------------------------------------- + LOOP: cpu time 15.2368: real time 15.3603 + + Broyden mixing: + rms(total) = 0.76000E-05 rms(broyden)= 0.75669E-05 + rms(prec ) = 0.82321E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0878 + 2.9089 2.5239 2.2125 1.9629 1.2625 1.2625 1.2706 1.0566 0.8101 0.8101 + 0.7861 0.7861 0.6750 0.6750 0.5837 0.3615 0.3615 0.2182 0.1395 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995863 + -V(xc)+E(xc) XCENC = 2.14470565 + PAW double counting = 1.08823306 -1.12949294 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09099700 + --------------------------------------------------- + free energy TOTEN = -19.41750987 eV + + energy without entropy = -19.41750987 + + 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-0.63468 6.00000) + 5.68842 9.48070 2.80551 -0.00001 -1.12425 -0.02532 ( -0.63476 6.00000) + 9.48070 1.89614 2.80551 0.00452 -1.12617 -0.00231 ( -0.63486 6.00000) + 9.48070 5.68842 2.80551 0.00467 -1.12333 -0.00011 ( -0.63483 6.00000) + 9.48070 9.48070 2.80551 0.00713 -1.11999 -0.00359 ( -0.63483 6.00000) + ----------------------------------------------------------------------------------------- + total drift (improves with k-points): -0.00012 -0.00255 -0.00030 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.7908: real time 1.0612 + HAMIL1: cpu time 2.5590: real time 3.0240 + LRDIAG: cpu time 1.6861: real time 1.7371 + LRDIIS: cpu time 4.2337: real time 4.2840 + LRDIAG: cpu time 1.5436: real time 1.5581 + -------------------------------------------- + LOOP: cpu time 10.8328: real time 11.6849 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.49365656 + --------------------------------------------------- + free energy TOTEN = -16.49365656 eV + + energy without entropy = -16.49365656 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4437: real time 0.4477 + HAMIL1: cpu time 2.3169: real time 2.3380 + LRDIAG: cpu time 1.5627: real time 1.5738 + LRDIIS: cpu time 3.6689: real time 3.7007 + LRDIAG: cpu time 1.4985: real time 1.5106 + MIXING: cpu time 0.0123: real time 0.0129 + -------------------------------------------- + LOOP: cpu time 10.0811: real time 10.1687 + + Broyden mixing: + rms(total) = 0.77296E+00 rms(broyden)= 0.77167E+00 + rms(prec ) = 0.94696E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.39506278 + --------------------------------------------------- + free energy TOTEN = -19.39506278 eV + + energy without entropy = -19.39506278 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4405: real time 0.4448 + HAMIL1: cpu time 2.3497: real time 2.3687 + LRDIAG: cpu time 1.5541: real time 1.5678 + LRDIIS: cpu time 6.6519: real time 6.7071 + LRDIAG: cpu time 1.5642: real time 1.5754 + MIXING: cpu time 0.0134: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 13.2227: real time 13.3314 + + Broyden mixing: + rms(total) = 0.43920E+00 rms(broyden)= 0.43893E+00 + rms(prec ) = 0.50904E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8396 + 0.8396 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.54508997 + -V(xc)+E(xc) XCENC = 0.39319398 + PAW double counting = 0.94746347 -0.98386008 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.23173938 + --------------------------------------------------- + free energy TOTEN = -18.42003198 eV + + energy without entropy = -18.42003198 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4559: real time 0.4595 + HAMIL1: cpu time 2.5468: real time 2.5687 + LRDIAG: cpu time 1.5870: real time 1.5981 + LRDIIS: cpu time 5.5520: real time 5.5976 + LRDIAG: cpu time 1.4796: real time 1.4902 + MIXING: cpu time 0.0115: real time 0.0115 + -------------------------------------------- + LOOP: cpu time 12.1949: real time 12.2922 + + Broyden mixing: + rms(total) = 0.22707E+00 rms(broyden)= 0.22705E+00 + rms(prec ) = 0.26150E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4232 + 0.7812 2.0651 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.66874657 + -V(xc)+E(xc) XCENC = 0.74846172 + PAW double counting = 0.70549637 -0.74413718 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.13663098 + --------------------------------------------------- + free energy TOTEN = -18.09555664 eV + + energy without entropy = -18.09555664 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4041: real time 0.4071 + HAMIL1: cpu time 2.2515: real time 2.2716 + LRDIAG: cpu time 1.5499: real time 1.5601 + LRDIIS: cpu time 5.1446: real time 5.1873 + LRDIAG: cpu time 1.5686: real time 1.5801 + MIXING: cpu time 0.0134: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 11.5460: real time 11.6386 + + Broyden mixing: + rms(total) = 0.75392E-01 rms(broyden)= 0.75341E-01 + rms(prec ) = 0.91252E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4160 + 2.3798 0.9341 0.9341 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.33621462 + -V(xc)+E(xc) XCENC = 1.77031399 + PAW double counting = 1.01364790 -1.06856395 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96695255 + --------------------------------------------------- + free energy TOTEN = -17.58776922 eV + + energy without entropy = -17.58776922 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4593: real time 0.4629 + HAMIL1: cpu time 2.5683: real time 2.5897 + LRDIAG: cpu time 1.5859: real time 1.5995 + LRDIIS: cpu time 5.7285: real time 5.7764 + LRDIAG: cpu time 1.5342: real time 1.5443 + MIXING: cpu time 0.0117: real time 0.0118 + -------------------------------------------- + LOOP: cpu time 12.4735: real time 12.5763 + + Broyden mixing: + rms(total) = 0.24554E-01 rms(broyden)= 0.24544E-01 + rms(prec ) = 0.27239E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4257 + 2.5864 1.4852 0.8156 0.8156 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.49735639 + -V(xc)+E(xc) XCENC = 2.01404031 + PAW double counting = 1.13484272 -1.18993485 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.93157568 + --------------------------------------------------- + free energy TOTEN = -17.46998389 eV + + energy without entropy = -17.46998389 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4066: real time 0.4106 + HAMIL1: cpu time 2.3388: real time 2.3566 + LRDIAG: cpu time 1.5336: real time 1.5448 + LRDIIS: cpu time 5.9363: real time 5.9849 + LRDIAG: cpu time 1.5147: real time 1.5268 + MIXING: cpu time 0.0138: real time 0.0139 + -------------------------------------------- + LOOP: cpu time 12.2793: real time 12.3773 + + Broyden mixing: + rms(total) = 0.23293E-01 rms(broyden)= 0.23278E-01 + rms(prec ) = 0.28868E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3971 + 2.6072 1.8150 0.9339 0.9339 0.6954 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.54024974 + -V(xc)+E(xc) XCENC = 2.10132208 + PAW double counting = 1.14308702 -1.19683223 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.94075779 + --------------------------------------------------- + free energy TOTEN = -17.43343067 eV + + energy without entropy = -17.43343067 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4472: real time 0.4512 + HAMIL1: cpu time 2.5501: real time 2.5715 + LRDIAG: cpu time 1.5893: real time 1.5998 + LRDIIS: cpu time 6.5869: real time 6.6406 + LRDIAG: cpu time 1.5621: real time 1.5753 + MIXING: cpu time 0.0158: real time 0.0159 + -------------------------------------------- + LOOP: cpu time 13.4095: real time 13.5182 + + Broyden mixing: + rms(total) = 0.36764E-02 rms(broyden)= 0.36591E-02 + rms(prec ) = 0.40429E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4141 + 2.6726 1.8849 1.3345 0.9423 0.9423 0.7083 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52568935 + -V(xc)+E(xc) XCENC = 2.11174311 + PAW double counting = 1.10387631 -1.15663324 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96314247 + --------------------------------------------------- + free energy TOTEN = -17.42984564 eV + + energy without entropy = -17.42984564 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4543: real time 0.4581 + HAMIL1: cpu time 2.5421: real time 2.5620 + LRDIAG: cpu time 1.5952: real time 1.6082 + LRDIIS: cpu time 6.5689: real time 6.6228 + LRDIAG: cpu time 1.4982: real time 1.5092 + MIXING: cpu time 0.0135: real time 0.0137 + -------------------------------------------- + LOOP: cpu time 13.2519: real time 13.3592 + + Broyden mixing: + rms(total) = 0.25620E-02 rms(broyden)= 0.25583E-02 + rms(prec ) = 0.30477E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4320 + 2.6768 2.3803 1.5267 0.9471 0.9471 0.8200 0.7261 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52844070 + -V(xc)+E(xc) XCENC = 2.12358534 + PAW double counting = 1.10225441 -1.15529251 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96758081 + --------------------------------------------------- + free energy TOTEN = -17.42547427 eV + + energy without entropy = -17.42547427 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4339: real time 0.4373 + HAMIL1: cpu time 2.2248: real time 2.2447 + LRDIAG: cpu time 1.5528: real time 1.5634 + LRDIIS: cpu time 7.6971: real time 7.7586 + LRDIAG: cpu time 1.5509: real time 1.5633 + MIXING: cpu time 0.0142: real time 0.0144 + -------------------------------------------- + LOOP: cpu time 14.1040: real time 14.2166 + + Broyden mixing: + rms(total) = 0.80997E-03 rms(broyden)= 0.80977E-03 + rms(prec ) = 0.95749E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4158 + 2.5824 2.5824 1.5866 0.9829 0.9829 0.7198 0.9447 0.9447 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52921303 + -V(xc)+E(xc) XCENC = 2.12643768 + PAW double counting = 1.10214240 -1.15521779 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96872305 + --------------------------------------------------- + free energy TOTEN = -17.42457378 eV + + energy without entropy = -17.42457378 + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.3896: real time 0.3925 + HAMIL1: cpu time 2.0348: real time 2.0517 + LRDIAG: cpu time 1.5440: real time 1.5545 + LRDIIS: cpu time 7.5061: real time 7.5708 + LRDIAG: cpu time 1.5082: real time 1.5184 + MIXING: cpu time 0.0128: real time 0.0129 + -------------------------------------------- + LOOP: cpu time 13.5451: real time 13.6547 + + Broyden mixing: + rms(total) = 0.34916E-03 rms(broyden)= 0.34849E-03 + rms(prec ) = 0.40837E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4352 + 2.6767 2.6767 1.8967 1.3704 0.9778 0.9778 0.8948 0.7128 0.7331 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52951109 + -V(xc)+E(xc) XCENC = 2.12669515 + PAW double counting = 1.10208298 -1.15515621 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96869765 + --------------------------------------------------- + free energy TOTEN = -17.42458682 eV + + energy without entropy = -17.42458682 + + +----------------------------------------- Iteration 3( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4400: real time 0.4435 + HAMIL1: cpu time 2.4227: real time 2.4427 + LRDIAG: cpu time 1.5233: real time 1.5354 + LRDIIS: cpu time 8.4032: real time 8.4688 + LRDIAG: cpu time 1.5604: real time 1.5708 + MIXING: cpu time 0.0154: real time 0.0156 + -------------------------------------------- + LOOP: cpu time 15.0260: real time 15.1447 + + Broyden mixing: + rms(total) = 0.96216E-04 rms(broyden)= 0.96176E-04 + rms(prec ) = 0.11618E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4057 + 2.8951 2.4966 1.9909 1.4139 0.9803 0.9803 0.9510 0.9510 0.7216 0.6764 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52986282 + -V(xc)+E(xc) XCENC = 2.12762683 + PAW double counting = 1.10173318 -1.15479862 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96880413 + --------------------------------------------------- + free energy TOTEN = -17.42410556 eV + + energy without entropy = -17.42410556 + + +----------------------------------------- Iteration 3( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4555: real time 0.4594 + HAMIL1: cpu time 2.2650: real time 2.6797 + LRDIAG: cpu time 1.5946: real time 1.6067 + LRDIIS: cpu time 8.1737: real time 8.2443 + LRDIAG: cpu time 1.5102: real time 1.5225 + MIXING: cpu time 0.0163: real time 0.0164 + -------------------------------------------- + LOOP: cpu time 14.5861: real time 15.1044 + + Broyden mixing: + rms(total) = 0.40511E-04 rms(broyden)= 0.40454E-04 + rms(prec ) = 0.47569E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3855 + 2.9278 2.4472 1.9753 1.4606 1.4164 0.9830 0.9830 0.8655 0.8422 0.7200 + 0.6197 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52997380 + -V(xc)+E(xc) XCENC = 2.12794821 + PAW double counting = 1.10170735 -1.15477042 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96888103 + --------------------------------------------------- + free energy TOTEN = -17.42396970 eV + + energy without entropy = -17.42396970 + + +----------------------------------------- Iteration 3( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4437: real time 0.4472 + HAMIL1: cpu time 2.3657: real time 2.3862 + LRDIAG: cpu time 1.5808: real time 1.5921 + LRDIIS: cpu time 8.2349: real time 8.3012 + LRDIAG: cpu time 1.5277: real time 1.5395 + MIXING: cpu time 0.0156: real time 0.0157 + -------------------------------------------- + LOOP: cpu time 14.7640: real time 14.8821 + + Broyden mixing: + rms(total) = 0.18405E-04 rms(broyden)= 0.18391E-04 + rms(prec ) = 0.21331E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3923 + 2.9388 2.4273 2.0650 2.0650 1.3861 0.9868 0.9868 0.9263 0.9263 0.7274 + 0.7106 0.5607 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53001229 + -V(xc)+E(xc) XCENC = 2.12801281 + PAW double counting = 1.10178646 -1.15484978 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96890206 + --------------------------------------------------- + free energy TOTEN = -17.42396486 eV + + energy without entropy = -17.42396486 + + +----------------------------------------- Iteration 3( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.3807: real time 0.3834 + HAMIL1: cpu time 2.0625: real time 2.0811 + LRDIAG: cpu time 1.5597: real time 1.5698 + LRDIIS: cpu time 8.6374: real time 8.7068 + LRDIAG: cpu time 1.5416: real time 1.5543 + MIXING: cpu time 0.0172: real time 0.0173 + -------------------------------------------- + LOOP: cpu time 14.8022: real time 14.9205 + + Broyden mixing: + rms(total) = 0.13139E-04 rms(broyden)= 0.13113E-04 + rms(prec ) = 0.15474E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3570 + 2.9303 2.4700 2.2469 2.0524 1.3860 0.9836 0.9836 1.0401 0.8900 0.7190 + 0.7342 0.7342 0.4712 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53001330 + -V(xc)+E(xc) XCENC = 2.12801325 + PAW double counting = 1.10183443 -1.15489641 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96885825 + --------------------------------------------------- + free energy TOTEN = -17.42392027 eV + + energy without entropy = -17.42392027 + + +----------------------------------------- Iteration 3( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4452: real time 0.4487 + HAMIL1: cpu time 2.5135: real time 2.5352 + LRDIAG: cpu time 1.5672: real time 1.5781 + LRDIIS: cpu time 8.3921: real time 8.4595 + LRDIAG: cpu time 1.5521: real time 1.5628 + MIXING: cpu time 0.0187: real time 0.0189 + -------------------------------------------- + LOOP: cpu time 15.0840: real time 15.2033 + + Broyden mixing: + rms(total) = 0.46960E-05 rms(broyden)= 0.46715E-05 + rms(prec ) = 0.51886E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3183 + 2.9316 2.5407 2.2853 2.0110 1.3871 1.1486 0.9806 0.9806 0.8426 0.8426 + 0.7692 0.7233 0.5981 0.4146 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000957 + -V(xc)+E(xc) XCENC = 2.12800604 + PAW double counting = 1.10183503 -1.15489719 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96892296 + --------------------------------------------------- + free energy TOTEN = -17.42398865 eV + + energy without entropy = -17.42398865 + + +----------------------------------------- Iteration 3( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4507: real time 0.4541 + HAMIL1: cpu time 2.5030: real time 2.5227 + LRDIAG: cpu time 1.5731: real time 1.5859 + LRDIIS: cpu time 8.4190: real time 8.4875 + LRDIAG: cpu time 1.4012: real time 1.4101 + MIXING: cpu time 0.0190: real time 0.0192 + -------------------------------------------- + LOOP: cpu time 14.9251: real time 15.0431 + + Broyden mixing: + rms(total) = 0.55008E-05 rms(broyden)= 0.54899E-05 + rms(prec ) = 0.62335E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2738 + 2.9295 2.6059 2.3195 1.9824 1.4439 1.1917 0.9811 0.9811 0.8498 0.8498 + 0.7126 0.7126 0.6245 0.5949 0.3280 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000939 + -V(xc)+E(xc) XCENC = 2.12800609 + PAW double counting = 1.10183561 -1.15489748 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96889149 + --------------------------------------------------- + free energy TOTEN = -17.42395666 eV + + energy without entropy = -17.42395666 + + +----------------------------------------- Iteration 3( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4542: real time 0.4608 + HAMIL1: cpu time 2.5812: real time 2.6009 + LRDIAG: cpu time 1.5873: real time 1.6006 + LRDIIS: cpu time 8.0855: real time 8.1518 + LRDIAG: cpu time 1.4413: real time 1.4511 + MIXING: cpu time 0.0196: real time 0.0197 + -------------------------------------------- + LOOP: cpu time 14.7758: real time 14.8970 + + Broyden mixing: + rms(total) = 0.32683E-05 rms(broyden)= 0.32547E-05 + rms(prec ) = 0.35618E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2301 + 2.9331 2.6255 2.3223 1.9668 1.4512 1.2867 0.9802 0.9802 0.8708 0.8708 + 0.7308 0.7308 0.5969 0.5969 0.4788 0.2600 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000959 + -V(xc)+E(xc) XCENC = 2.12800628 + PAW double counting = 1.10183423 -1.15489638 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96890321 + --------------------------------------------------- + free energy TOTEN = -17.42396867 eV + + energy without entropy = -17.42396867 + + +----------------------------------------- Iteration 3( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4490: real time 0.4532 + HAMIL1: cpu time 2.4720: real time 2.4935 + LRDIAG: cpu time 1.5281: real time 1.5377 + LRDIIS: cpu time 8.1005: real time 8.1674 + LRDIAG: cpu time 1.5613: real time 1.5739 + MIXING: cpu time 0.0214: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 14.7429: real time 14.8624 + + Broyden mixing: + rms(total) = 0.36452E-05 rms(broyden)= 0.36369E-05 + rms(prec ) = 0.39358E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1898 + 2.9296 2.6688 2.3152 1.9614 1.4756 1.3164 0.9760 0.9760 0.8594 0.8594 + 0.7172 0.7172 0.6518 0.6518 0.5688 0.3880 0.1934 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000990 + -V(xc)+E(xc) XCENC = 2.12800700 + PAW double counting = 1.10183386 -1.15489583 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96889130 + --------------------------------------------------- + free energy TOTEN = -17.42395617 eV + + energy without entropy = -17.42395617 + + +----------------------------------------- Iteration 3( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4550: real time 0.4586 + HAMIL1: cpu time 2.5791: real time 2.6013 + LRDIAG: cpu time 1.5998: real time 1.6107 + LRDIIS: cpu time 7.9488: real time 8.0194 + LRDIAG: cpu time 1.5299: real time 1.5417 + MIXING: cpu time 0.0225: real time 0.0227 + -------------------------------------------- + LOOP: cpu time 14.7093: real time 14.8344 + + Broyden mixing: + rms(total) = 0.34269E-05 rms(broyden)= 0.34194E-05 + rms(prec ) = 0.36620E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1490 + 2.9377 2.6312 2.3172 1.9780 1.4580 1.4580 0.9815 0.9815 0.8823 0.8823 + 0.7238 0.7238 0.6463 0.6463 0.5148 0.3784 0.3784 0.1619 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53001000 + -V(xc)+E(xc) XCENC = 2.12800705 + PAW double counting = 1.10183390 -1.15489599 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96891529 + --------------------------------------------------- + free energy TOTEN = -17.42398032 eV + + energy without entropy = -17.42398032 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : -0.000 0.158 36.902 + dielectric tensor component 3 : -0.000 0.023 6.371 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.0986: real time 0.0993 + FORNL : cpu time 1.7803: real time 1.7959 + STRESS: cpu time 5.2209: real time 5.2669 + FORCOR: cpu time 0.2898: real time 0.2931 + OFIELD: cpu time 0.0007: real time 0.0007 + FORLOC: cpu time 0.1013: real time 0.1019 + FORNL : cpu time 1.7675: real time 1.7813 + STRESS: cpu time 5.7149: real time 5.7593 + FORCOR: cpu time 0.2926: real time 0.2950 + OFIELD: cpu time 0.0009: real time 0.0009 + FORNLD: cpu time 6.1694: real time 6.2172 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) + ----------------------------------------------------------------------------- + 0.04820 0.00002 -0.00002 ( 0.01125 0.00000 -0.00000) + 0.00007 0.04141 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-5.53624 0.00060 -0.00144 + 2 -0.00455 -1.12617 -0.00236 + 3 -0.01101 -0.00016 -2.89032 + ion 101 + 1 -5.53621 -0.00257 0.00037 + 2 -0.00469 -1.12327 -0.00011 + 3 -0.00010 -0.00232 -2.89332 + ion 102 + 1 -5.53683 0.00060 0.00178 + 2 -0.00716 -1.11998 -0.00356 + 3 0.01049 -0.00074 -2.89908 + ion 103 + 1 -5.57854 -0.00005 0.00006 + 2 -0.00001 -1.11965 -0.01863 + 3 -0.00001 -0.00906 -2.89716 + ion 104 + 1 -5.54900 -0.00004 0.00001 + 2 -0.00001 -1.11805 -0.06121 + 3 0.00003 -0.09703 -2.86556 + ion 105 + 1 -5.49529 0.00001 0.00006 + 2 -0.00001 -1.12423 -0.02532 + 3 -0.00003 -0.00998 -2.89377 + ion 106 + 1 -5.53623 -0.00059 0.00150 + 2 0.00453 -1.12615 -0.00231 + 3 0.01100 -0.00017 -2.89032 + ion 107 + 1 -5.53627 0.00254 -0.00031 + 2 0.00467 -1.12330 -0.00010 + 3 0.00006 -0.00229 -2.89336 + ion 108 + 1 -5.53680 -0.00065 -0.00172 + 2 0.00713 -1.11997 -0.00358 + 3 -0.01049 -0.00074 -2.89906 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 2181.6944: real time 2205.5496 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 266717. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19548. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 2186.694 + User time (sec): 2111.397 + System time (sec): 75.297 + Elapsed time (sec): 2212.133 + + Maximum memory used (kb): 1091384. + Average memory used (kb): N/A + + Minor page faults: 3883170 + Major page faults: 3 + Voluntary context switches: 98683 diff --git a/test/data/TiO2/Ti5_0.2y_OUTCAR b/test/data/TiO2/Ti5_0.2y_OUTCAR new file mode 100644 index 0000000..6dcc0a2 --- /dev/null +++ b/test/data/TiO2/Ti5_0.2y_OUTCAR @@ -0,0 +1,8444 @@ + vasp.6.3.0 20Jan22 (build Mar 29 2022 16:24:06) complex + + executed on Bridges2 date 2023.01.10 17:42:35 + running on 32 total cores + distrk: each k-point on 4 cores, 8 groups + distr: one band on NCORE= 1 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ICHARG = 2 + LWAVE = .FALSE. + LCHARG = .FALSE. + LVTOT = .FALSE. + NCORE = 1 + KPAR = 8 + EDIFF = 1E-7 + NELM = 80 + PREC = Normal + LREAL = Auto + NELMIN = 4 + ENCUT = 400.0 eV + ISPIN = 1 + ISMEAR = 0 + SIGMA = 0.10 + NSW = 0 + LEPSILON = .TRUE. + LPEAD = .TRUE. + ISYM = 0 + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| For optimal performance we recommend to set | +| NCORE = 2 up to number-of-cores-per-socket | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient on modern | +| multi-core architectures or massively parallel machines. Do your | +| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | +| Unfortunately you need to use the default for GW and RPA | +| calculations (for HF NCORE is supported but not extensively tested | +| yet). | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + VRHFIN =Ti: d3 s1 + LEXCH = PE + EATOM = 1042.5995 eV, 76.6289 Ry + + TITEL = PAW_PBE Ti_pv 07Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 47.880; ZVAL = 10.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 222.335; ENMIN = 166.751 eV + RCLOC = 1.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 482.848 + DEXC = 0.000 + RMAX = 2.564 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.538 radius for radial grids + RDEPT = 1.952 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -4865.3608 2.0000 + 2 0 0.50 -533.1368 2.0000 + 2 1 1.50 -440.5031 6.0000 + 3 0 0.50 -59.3186 2.0000 + 3 1 1.50 -35.7012 6.0000 + 3 2 2.50 -1.9157 3.0000 + 4 0 0.50 -3.7291 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -35.7012140 23 2.300 + 1 -1.3605826 23 2.300 + 2 -1.9156996 23 2.500 + 2 -0.4063033 23 2.500 + 0 -3.7290856 23 2.500 + 0 20.4087390 23 2.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.51 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 10.129 4.216 0.12E-04 0.72E-04 0.60E-07 + 1 9 10.129 5.422 0.84E-04 0.21E-03 0.15E-06 + 2 8 10.129 72.084 0.33E-03 0.35E-04 0.17E-06 + 2 8 10.129 65.965 0.33E-03 0.37E-04 0.17E-06 + 0 9 10.129 41.531 0.17E-03 0.19E-03 0.81E-07 + 0 9 10.129 16.290 0.12E-03 0.14E-03 0.64E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 24.76 + optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry + Optimized for a Real-space Cutoff 1.38 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 + 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 + 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 + 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 + PAW_PBE Ti_pv 07Sep2000 : + energy of atom 1 EATOM=-1042.5995 + kinetic energy error for atom= 0.0037 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 2 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + + + POSCAR: Ti4 O8 + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.167 0.167 0.500- 56 1.94 55 1.94 40 1.94 37 1.94 100 2.00 46 2.00 31 3.06 28 3.06 + 11 3.06 10 3.06 + 2 0.167 0.500 0.500- 56 1.94 41 1.94 38 1.94 57 1.94 101 2.00 47 2.00 11 3.06 32 3.06 + 29 3.06 12 3.06 + 3 0.167 0.833 0.500- 57 1.94 42 1.94 39 1.94 55 1.94 102 2.00 48 2.00 12 3.06 33 3.06 + 30 3.06 10 3.06 + 4 0.500 0.167 0.500- 40 1.94 59 1.94 58 1.94 43 1.94 103 2.00 49 2.00 31 3.06 14 3.06 + 13 3.06 34 3.06 + 5 0.500 0.518 0.500- 60 1.74 41 1.95 44 1.95 104 2.01 50 2.01 59 2.13 15 2.94 32 3.07 + 35 3.07 + 6 0.500 0.833 0.500- 60 1.94 42 1.94 58 1.94 45 1.94 105 2.00 51 2.00 15 3.06 33 3.06 + 13 3.06 36 3.06 + 7 0.833 0.167 0.500- 43 1.94 62 1.94 61 1.94 37 1.94 106 2.00 52 2.00 34 3.06 17 3.06 + 16 3.06 28 3.06 + 8 0.833 0.500 0.500- 44 1.94 62 1.94 63 1.94 38 1.94 107 2.00 53 2.00 35 3.06 17 3.06 + 29 3.06 18 3.06 + 9 0.833 0.833 0.500- 63 1.94 45 1.94 61 1.94 39 1.94 108 2.00 54 2.00 36 3.06 18 3.06 + 30 3.06 16 3.06 + 10 0.167 0.000 0.750- 67 1.94 64 1.94 46 1.94 48 1.94 73 2.00 55 2.00 22 3.06 19 3.06 + 1 3.06 3 3.06 + 11 0.167 0.333 0.750- 47 1.94 46 1.94 68 1.94 65 1.94 74 2.00 56 2.00 2 3.06 23 3.06 + 20 3.06 1 3.06 + 12 0.167 0.667 0.750- 48 1.94 69 1.94 66 1.94 47 1.94 75 2.00 57 2.00 3 3.06 24 3.06 + 21 3.06 2 3.06 + 13 0.500 0.000 0.750- 67 1.94 49 1.94 51 1.94 70 1.94 76 2.00 58 2.00 22 3.06 4 3.06 + 25 3.06 6 3.06 + 14 0.500 0.333 0.750- 50 1.94 68 1.94 49 1.94 71 1.94 77 2.00 59 2.00 23 3.06 4 3.06 + 26 3.06 + 15 0.500 0.667 0.750- 51 1.94 69 1.94 50 1.94 72 1.94 78 2.00 60 2.00 5 2.94 6 3.06 + 24 3.06 27 3.06 + 16 0.833 0.000 0.750- 70 1.94 52 1.94 64 1.94 54 1.94 79 2.00 61 2.00 25 3.06 7 3.06 + 19 3.06 9 3.06 + 17 0.833 0.333 0.750- 71 1.94 53 1.94 52 1.94 65 1.94 80 2.00 62 2.00 26 3.06 8 3.06 + 7 3.06 20 3.06 + 18 0.833 0.667 0.750- 54 1.94 72 1.94 66 1.94 53 1.94 81 2.00 63 2.00 27 3.06 9 3.06 + 21 3.06 8 3.06 + 19 0.000 0.000 0.000- 73 1.94 91 1.94 79 1.94 93 1.94 82 2.00 64 2.00 10 3.06 28 3.06 + 16 3.06 30 3.06 + 20 0.000 0.333 0.000- 92 1.94 74 1.94 91 1.94 80 1.94 83 2.00 65 2.00 29 3.06 11 3.06 + 28 3.06 17 3.06 + 21 0.000 0.667 0.000- 93 1.94 75 1.94 81 1.94 92 1.94 84 2.00 66 2.00 30 3.06 12 3.06 + 18 3.06 29 3.06 + 22 0.333 0.000 0.000- 76 1.94 73 1.94 94 1.94 96 1.94 85 2.00 67 2.00 13 3.06 10 3.06 + 31 3.06 33 3.06 + 23 0.333 0.333 0.000- 77 1.94 95 1.94 74 1.94 94 1.94 86 2.00 68 2.00 14 3.06 32 3.06 + 11 3.06 31 3.06 + 24 0.333 0.667 0.000- 96 1.94 78 1.94 75 1.94 95 1.94 87 2.00 69 2.00 33 3.06 15 3.06 + 12 3.06 32 3.06 + 25 0.667 0.000 0.000- 79 1.94 97 1.94 76 1.94 99 1.94 88 2.00 70 2.00 16 3.06 34 3.06 + 13 3.06 36 3.06 + 26 0.667 0.333 0.000- 80 1.94 98 1.94 97 1.94 77 1.94 89 2.00 71 2.00 17 3.06 35 3.06 + 34 3.06 14 3.06 + 27 0.667 0.667 0.000- 81 1.94 99 1.94 78 1.94 98 1.94 90 2.00 72 2.00 18 3.06 36 3.06 + 15 3.06 35 3.06 + 28 0.000 0.167 0.250- 83 1.94 82 1.94 100 1.94 106 1.94 37 2.00 91 2.00 1 3.06 20 3.06 + 19 3.06 7 3.06 + 29 0.000 0.500 0.250- 83 1.94 101 1.94 84 1.94 107 1.94 38 2.00 92 2.00 20 3.06 2 3.06 + 8 3.06 21 3.06 + 30 0.000 0.833 0.250- 84 1.94 102 1.94 82 1.94 108 1.94 39 2.00 93 2.00 21 3.06 3 3.06 + 9 3.06 19 3.06 + 31 0.333 0.167 0.250- 103 1.94 86 1.94 85 1.94 100 1.94 40 2.00 94 2.00 4 3.06 1 3.06 + 23 3.06 22 3.06 + 32 0.333 0.500 0.250- 86 1.94 104 1.94 101 1.94 87 1.94 41 2.00 95 2.00 23 3.06 2 3.06 + 24 3.06 5 3.07 + 33 0.333 0.833 0.250- 87 1.94 105 1.94 102 1.94 85 1.94 42 2.00 96 2.00 24 3.06 6 3.06 + 3 3.06 22 3.06 + 34 0.667 0.167 0.250- 106 1.94 89 1.94 88 1.94 103 1.94 43 2.00 97 2.00 7 3.06 26 3.06 + 25 3.06 4 3.06 + 35 0.667 0.500 0.250- 107 1.94 89 1.94 90 1.94 104 1.94 44 2.00 98 2.00 8 3.06 26 3.06 + 27 3.06 5 3.07 + 36 0.667 0.833 0.250- 90 1.94 108 1.94 88 1.94 105 1.94 45 2.00 99 2.00 9 3.06 27 3.06 + 25 3.06 6 3.06 + 37 0.000 0.167 0.458- 1 1.94 7 1.94 28 2.00 + 38 0.000 0.500 0.458- 2 1.94 8 1.94 29 2.00 + 39 0.000 0.833 0.458- 3 1.94 9 1.94 30 2.00 + 40 0.333 0.167 0.458- 4 1.94 1 1.94 31 2.00 + 41 0.333 0.500 0.458- 2 1.94 5 1.95 32 2.00 + 42 0.333 0.833 0.458- 6 1.94 3 1.94 33 2.00 + 43 0.667 0.167 0.458- 7 1.94 4 1.94 34 2.00 + 44 0.667 0.500 0.458- 8 1.94 5 1.95 35 2.00 + 45 0.667 0.833 0.458- 9 1.94 6 1.94 36 2.00 + 46 0.167 0.167 0.708- 11 1.94 10 1.94 1 2.00 + 47 0.167 0.500 0.708- 11 1.94 12 1.94 2 2.00 + 48 0.167 0.833 0.708- 12 1.94 10 1.94 3 2.00 + 49 0.500 0.167 0.708- 14 1.94 13 1.94 4 2.00 + 50 0.500 0.500 0.708- 14 1.94 15 1.94 5 2.01 + 51 0.500 0.833 0.708- 15 1.94 13 1.94 6 2.00 + 52 0.833 0.167 0.708- 17 1.94 16 1.94 7 2.00 + 53 0.833 0.500 0.708- 17 1.94 18 1.94 8 2.00 + 54 0.833 0.833 0.708- 18 1.94 16 1.94 9 2.00 + 55 0.167 0.000 0.542- 1 1.94 3 1.94 10 2.00 + 56 0.167 0.333 0.542- 2 1.94 1 1.94 11 2.00 + 57 0.167 0.667 0.542- 3 1.94 2 1.94 12 2.00 + 58 0.500 0.000 0.542- 4 1.94 6 1.94 13 2.00 + 59 0.500 0.333 0.542- 4 1.94 14 2.00 5 2.13 + 60 0.500 0.667 0.542- 5 1.74 6 1.94 15 2.00 + 61 0.833 0.000 0.542- 7 1.94 9 1.94 16 2.00 + 62 0.833 0.333 0.542- 8 1.94 7 1.94 17 2.00 + 63 0.833 0.667 0.542- 9 1.94 8 1.94 18 2.00 + 64 0.000 0.000 0.792- 10 1.94 16 1.94 19 2.00 + 65 0.000 0.333 0.792- 11 1.94 17 1.94 20 2.00 + 66 0.000 0.667 0.792- 12 1.94 18 1.94 21 2.00 + 67 0.333 0.000 0.792- 13 1.94 10 1.94 22 2.00 + 68 0.333 0.333 0.792- 14 1.94 11 1.94 23 2.00 + 69 0.333 0.667 0.792- 15 1.94 12 1.94 24 2.00 + 70 0.667 0.000 0.792- 16 1.94 13 1.94 25 2.00 + 71 0.667 0.333 0.792- 17 1.94 14 1.94 26 2.00 + 72 0.667 0.667 0.792- 18 1.94 15 1.94 27 2.00 + 73 0.167 0.000 0.958- 22 1.94 19 1.94 10 2.00 + 74 0.167 0.333 0.958- 23 1.94 20 1.94 11 2.00 + 75 0.167 0.667 0.958- 24 1.94 21 1.94 12 2.00 + 76 0.500 0.000 0.958- 22 1.94 25 1.94 13 2.00 + 77 0.500 0.333 0.958- 23 1.94 26 1.94 14 2.00 + 78 0.500 0.667 0.958- 24 1.94 27 1.94 15 2.00 + 79 0.833 0.000 0.958- 25 1.94 19 1.94 16 2.00 + 80 0.833 0.333 0.958- 26 1.94 20 1.94 17 2.00 + 81 0.833 0.667 0.958- 27 1.94 21 1.94 18 2.00 + 82 0.000 0.000 0.208- 28 1.94 30 1.94 19 2.00 + 83 0.000 0.333 0.208- 29 1.94 28 1.94 20 2.00 + 84 0.000 0.667 0.208- 30 1.94 29 1.94 21 2.00 + 85 0.333 0.000 0.208- 31 1.94 33 1.94 22 2.00 + 86 0.333 0.333 0.208- 32 1.94 31 1.94 23 2.00 + 87 0.333 0.667 0.208- 33 1.94 32 1.94 24 2.00 + 88 0.667 0.000 0.208- 34 1.94 36 1.94 25 2.00 + 89 0.667 0.333 0.208- 35 1.94 34 1.94 26 2.00 + 90 0.667 0.667 0.208- 36 1.94 35 1.94 27 2.00 + 91 0.000 0.167 0.042- 20 1.94 19 1.94 28 2.00 + 92 0.000 0.500 0.042- 20 1.94 21 1.94 29 2.00 + 93 0.000 0.833 0.042- 21 1.94 19 1.94 30 2.00 + 94 0.333 0.167 0.042- 23 1.94 22 1.94 31 2.00 + 95 0.333 0.500 0.042- 23 1.94 24 1.94 32 2.00 + 96 0.333 0.833 0.042- 24 1.94 22 1.94 33 2.00 + 97 0.667 0.167 0.042- 26 1.94 25 1.94 34 2.00 + 98 0.667 0.500 0.042- 26 1.94 27 1.94 35 2.00 + 99 0.667 0.833 0.042- 27 1.94 25 1.94 36 2.00 + 100 0.167 0.167 0.292- 31 1.94 28 1.94 1 2.00 + 101 0.167 0.500 0.292- 32 1.94 29 1.94 2 2.00 + 102 0.167 0.833 0.292- 33 1.94 30 1.94 3 2.00 + 103 0.500 0.167 0.292- 31 1.94 34 1.94 4 2.00 + 104 0.500 0.500 0.292- 32 1.94 35 1.94 5 2.01 + 105 0.500 0.833 0.292- 33 1.94 36 1.94 6 2.00 + 106 0.833 0.167 0.292- 34 1.94 28 1.94 7 2.00 + 107 0.833 0.500 0.292- 35 1.94 29 1.94 8 2.00 + 108 0.833 0.833 0.292- 36 1.94 30 1.94 9 2.00 + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 1243.1447 + + direct lattice vectors reciprocal lattice vectors + 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 0.000000000 + 0.000000000 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 + 0.000000000 0.000000000 9.604574204 0.000000000 0.000000000 0.104117057 + + length of vectors + 11.376843452 11.376843452 9.604574204 0.087897843 0.087897843 0.104117057 + + position of ions in fractional coordinates (direct lattice) + 0.166666672 0.166666672 0.500000000 + 0.166666672 0.500000000 0.500000000 + 0.166666672 0.833333313 0.500000000 + 0.500000000 0.166666672 0.500000000 + 0.500000000 0.517579569 0.500000000 + 0.500000000 0.833333313 0.500000000 + 0.833333313 0.166666672 0.500000000 + 0.833333313 0.500000000 0.500000000 + 0.833333313 0.833333313 0.500000000 + 0.166666672 0.000000000 0.750000000 + 0.166666672 0.333333343 0.750000000 + 0.166666672 0.666666687 0.750000000 + 0.500000000 0.000000000 0.750000000 + 0.500000000 0.333333343 0.750000000 + 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0.052058529 0.000000000 0.000000000 0.500000000 + + Length of vectors + 0.043948922 0.043948922 0.052058529 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.500000000 0.500000000 0.500000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + -0.250000 -0.250000 0.250000 2.000000 + 0.250000 -0.250000 0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.021974 0.021974 0.026029 2.000000 + -0.021974 0.021974 0.026029 2.000000 + -0.021974 -0.021974 0.026029 2.000000 + 0.021974 -0.021974 0.026029 2.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 8 k-points in 1st BZ + the following 8 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.250000 0.250000 0.250000 0.12500000 1 t-inv F + -0.250000 0.250000 0.250000 0.12500000 2 t-inv F + -0.250000 -0.250000 0.250000 0.12500000 3 t-inv F + 0.250000 -0.250000 0.250000 0.12500000 4 t-inv F + -0.250000 -0.250000 -0.250000 0.12500000 1 t-inv T + 0.250000 -0.250000 -0.250000 0.12500000 2 t-inv T + 0.250000 0.250000 -0.250000 0.12500000 3 t-inv T + -0.250000 0.250000 -0.250000 0.12500000 4 t-inv T + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 476 + number of dos NEDOS = 301 number of ions NIONS = 108 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 150528 + max r-space proj IRMAX = 1791 max aug-charges IRDMAX= 4900 + dimension x,y,z NGX = 56 NGY = 56 NGZ = 48 + dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 96 + support grid NGXF= 112 NGYF= 112 NGZF= 96 + ions per type = 36 72 + NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.31 a.u. + NGXF,Y,Z is equivalent to a cutoff of 16.37, 16.37, 16.62 a.u. + + SYSTEM = unknown system + POSCAR = Ti4 O8 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.55 18.55 15.66*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 80; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00050 -0.00050 + Ionic relaxation + EDIFFG = 0.1E-05 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.296E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 47.88 16.00 + Ionic Valenz + ZVAL = 10.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 792.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.53E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 11.51 77.68 + Fermi-wavevector in a.u.,A,eV,Ry = 1.408670 2.662001 26.998745 1.984352 + Thomas-Fermi vector in A = 2.530804 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= T determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + PEAD related settings: + LPEAD = T switch on PEAD + IPEAD = 4 finite difference order for dpsi/dk + LCALCPOL = F calculate macroscopic polarization + LCALCEPS = F calculate dielectric tensor + EFIELD_PEAD= 0.0000 0.0000 0.0000 + SKIP_EDOTP = F + LRPA = F + SKIP_SCF = F + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 80 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of 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plane-waves: 22590 + maximum index in each direction: + IXMAX= 18 IYMAX= 18 IZMAX= 15 + IXMIN= -18 IYMIN= -18 IZMIN= -15 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 266724. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19555. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + INWAV: cpu time 0.0000: real time 0.0005 + Broyden mixing: mesh for mixing (old mesh) + NGX = 37 NGY = 37 NGZ = 31 + (NGX =112 NGY =112 NGZ = 96) + gives a total of 42439 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 792.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1743 + Maximum index for augmentation-charges 1189 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.165 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.2803: real time 0.2820 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.2482: real time 0.2514 + SETDIJ: cpu time 0.0102: real time 0.0117 + EDDAV: cpu time 20.6183: real time 20.7354 + DOS: cpu time 0.0039: real time 0.0048 + -------------------------------------------- + LOOP: cpu time 20.8806: real time 21.0034 + + eigenvalue-minimisations : 3824 + total energy-change (2. order) : 0.1156187E+05 (-0.3305610E+05) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18845.50372278 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405821 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.15137796 + eigenvalues EBANDS = 3590.11971474 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 11561.87497678 eV + + energy without entropy = 11562.02635475 energy(sigma->0) = 11561.95066577 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 19.2331: real time 19.3486 + DOS: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 19.2339: real time 19.3493 + + eigenvalue-minimisations : 3808 + total energy-change (2. order) :-0.9988873E+04 (-0.9558530E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18845.50372278 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405821 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.27779880 + eigenvalues EBANDS = -6398.62698560 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 1573.00185561 eV + + energy without entropy = 1573.27965441 energy(sigma->0) = 1573.14075501 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 22.9190: real time 23.0545 + DOS: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 22.9198: real time 23.0552 + + eigenvalue-minimisations : 4424 + total energy-change (2. order) :-0.2642257E+04 (-0.2571047E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18845.50372278 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405821 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9041.16192845 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1069.25528844 eV + + energy without entropy = -1069.25528844 energy(sigma->0) = -1069.25528844 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 26.7611: real time 26.9098 + DOS: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 26.7618: real time 26.9105 + + eigenvalue-minimisations : 5056 + total energy-change (2. order) :-0.2037380E+03 (-0.2026688E+03) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18845.50372278 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405821 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9244.89993654 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1272.99329653 eV + + energy without entropy = -1272.99329653 energy(sigma->0) = -1272.99329653 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 26.7132: real time 26.8650 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.2539: real time 0.2565 + MIXING: cpu time 0.0136: real time 0.0138 + -------------------------------------------- + LOOP: cpu time 26.9816: real time 27.1362 + + eigenvalue-minimisations : 4976 + total energy-change (2. order) :-0.5208522E+01 (-0.5197283E+01) + number of electron 792.0003053 magnetization + augmentation part 202.2537319 magnetization + + Broyden mixing: + rms(total) = 0.17277E+02 rms(broyden)= 0.17276E+02 + rms(prec ) = 0.19210E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18845.50372278 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405821 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9250.10845834 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1278.20181833 eV + + energy without entropy = -1278.20181833 energy(sigma->0) = -1278.20181833 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.2348: real time 0.2366 + SETDIJ: cpu time 0.0255: real time 0.0257 + EDDAV: cpu time 22.8843: real time 23.0167 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2442: real time 0.2466 + MIXING: cpu time 0.0112: real time 0.0113 + -------------------------------------------- + LOOP: cpu time 23.4006: real time 23.5374 + + eigenvalue-minimisations : 4976 + total energy-change (2. order) : 0.3023319E+03 (-0.1974055E+03) + number of electron 792.0002455 magnetization + augmentation part 214.1507283 magnetization + + Broyden mixing: + rms(total) = 0.53236E+01 rms(broyden)= 0.53186E+01 + rms(prec ) = 0.58501E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9665 + 0.9665 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -19070.52350339 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3337.94324005 + PAW double counting = 68292.99295897 -68525.31347554 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8648.16490534 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -975.86987128 eV + + energy without entropy = -975.86987128 energy(sigma->0) = -975.86987128 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.2003: real time 0.2022 + SETDIJ: cpu time 0.0088: real time 0.0089 + EDDAV: cpu time 27.2075: real time 27.3602 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2422: real time 0.2447 + MIXING: cpu time 0.0157: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 27.6751: real time 27.8324 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) : 0.4094846E+01 (-0.2878535E+02) + number of electron 792.0002649 magnetization + augmentation part 207.3291352 magnetization + + Broyden mixing: + rms(total) = 0.46139E+01 rms(broyden)= 0.46136E+01 + rms(prec ) = 0.48076E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8404 + 0.7373 2.9434 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18915.16792283 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3318.80327862 + PAW double counting = 75326.11170001 -75569.39231456 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8769.32558063 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -971.77502543 eV + + energy without entropy = -971.77502543 energy(sigma->0) = -971.77502543 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.1912: real time 0.1932 + SETDIJ: cpu time 0.0118: real time 0.0119 + EDDAV: cpu time 26.7811: real time 27.1675 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.2520: real time 0.2547 + MIXING: cpu time 0.0132: real time 0.0133 + -------------------------------------------- + LOOP: cpu time 27.2501: real time 27.6413 + + eigenvalue-minimisations : 4992 + total energy-change (2. order) : 0.2474257E-01 (-0.1100094E+02) + number of electron 792.0002583 magnetization + augmentation part 215.5543322 magnetization + + Broyden mixing: + rms(total) = 0.33502E+01 rms(broyden)= 0.33500E+01 + rms(prec ) = 0.36488E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2325 + 2.1659 0.9318 0.5998 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18538.97586049 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3304.07922875 + PAW double counting = 93926.38332894 -94241.68347308 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9058.74932094 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -971.75028286 eV + + energy without entropy = -971.75028286 energy(sigma->0) = -971.75028286 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.2390: real time 0.2413 + SETDIJ: cpu time 0.0090: real time 0.0091 + EDDAV: cpu time 24.0931: real time 24.2391 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.2476: real time 0.2502 + MIXING: cpu time 0.0122: real time 0.0123 + -------------------------------------------- + LOOP: cpu time 24.6015: real time 24.7526 + + eigenvalue-minimisations : 5104 + total energy-change (2. order) : 0.5505714E+01 (-0.3438704E+01) + number of electron 792.0002631 magnetization + augmentation part 211.4782656 magnetization + + Broyden mixing: + rms(total) = 0.26625E+00 rms(broyden)= 0.26553E+00 + rms(prec ) = 0.29317E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1196 + 2.1736 0.8286 0.8286 0.6477 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18682.89696881 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3308.94337974 + PAW double counting = 88684.93087616 -88981.16470499 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8933.25296464 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.24456859 eV + + energy without entropy = -966.24456859 energy(sigma->0) = -966.24456859 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.1995: real time 0.2011 + SETDIJ: cpu time 0.0087: real time 0.0087 + EDDAV: cpu time 22.1529: real time 22.2857 + DOS: cpu time 0.0006: real time 0.0007 + CHARGE: cpu time 0.2487: real time 0.2511 + MIXING: cpu time 0.0143: real time 0.0144 + -------------------------------------------- + LOOP: cpu time 22.6247: real time 22.7616 + + eigenvalue-minimisations : 5240 + total energy-change (2. order) :-0.3566657E-01 (-0.8311491E-01) + number of electron 792.0002625 magnetization + augmentation part 211.5118807 magnetization + + Broyden mixing: + rms(total) = 0.20815E+00 rms(broyden)= 0.20809E+00 + rms(prec ) = 0.22490E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2819 + 2.4470 1.7214 1.0648 0.6513 0.5248 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18704.71356241 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3310.51594229 + PAW double counting = 88870.59968699 -89169.07351385 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8910.80460212 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28023515 eV + + energy without entropy = -966.28023515 energy(sigma->0) = -966.28023515 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.2119: real time 0.2136 + SETDIJ: cpu time 0.0323: real time 0.0325 + EDDAV: cpu time 21.7160: real time 21.8411 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2421: real time 0.2433 + MIXING: cpu time 0.0141: real time 0.0142 + -------------------------------------------- + LOOP: cpu time 22.2171: real time 22.3453 + + eigenvalue-minimisations : 4480 + total energy-change (2. order) :-0.6103156E-01 (-0.4667710E-01) + number of electron 792.0002616 magnetization + augmentation part 211.4957149 magnetization + + Broyden mixing: + rms(total) = 0.21504E+00 rms(broyden)= 0.21501E+00 + rms(prec ) = 0.25933E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2609 + 2.5374 1.8339 1.0072 1.0072 0.5897 0.5897 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18745.46135549 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3313.36214526 + PAW double counting = 89284.90586525 -89587.45825285 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8868.88548284 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.34126671 eV + + energy without entropy = -966.34126671 energy(sigma->0) = -966.34126671 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.1666: real time 0.1679 + SETDIJ: cpu time 0.0404: real time 0.0411 + EDDAV: cpu time 27.4682: real time 27.6213 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.2532: real time 0.2545 + MIXING: cpu time 0.0180: real time 0.0181 + -------------------------------------------- + LOOP: cpu time 27.9471: real time 28.1037 + + eigenvalue-minimisations : 5256 + total energy-change (2. order) : 0.5488524E-01 (-0.4745591E-01) + number of electron 792.0002625 magnetization + augmentation part 211.1971217 magnetization + + Broyden mixing: + rms(total) = 0.49544E-01 rms(broyden)= 0.49421E-01 + rms(prec ) = 0.57405E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2339 + 2.5899 1.5444 1.5444 0.9878 0.8066 0.5820 0.5820 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18742.76360429 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.74798847 + PAW double counting = 89331.53720128 -89633.37493810 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.62884279 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28638147 eV + + energy without entropy = -966.28638147 energy(sigma->0) = -966.28638147 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.2260: real time 0.2282 + SETDIJ: cpu time 0.0144: real time 0.0145 + EDDAV: cpu time 26.9820: real time 27.1365 + DOS: cpu time 0.0006: real time 0.0007 + CHARGE: cpu time 0.2466: real time 0.2478 + MIXING: cpu time 0.0186: real time 0.0187 + -------------------------------------------- + LOOP: cpu time 27.4883: real time 27.6464 + + eigenvalue-minimisations : 5312 + total energy-change (2. order) : 0.2999193E-03 (-0.1743724E-02) + number of electron 792.0002624 magnetization + augmentation part 211.2413318 magnetization + + Broyden mixing: + rms(total) = 0.21085E-01 rms(broyden)= 0.21074E-01 + rms(prec ) = 0.25119E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1913 + 2.6088 1.7212 1.7212 0.9264 0.6944 0.6944 0.5321 0.6319 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18742.58316884 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.77230260 + PAW double counting = 89367.69594038 -89669.50611488 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.86085476 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28608155 eV + + energy without entropy = -966.28608155 energy(sigma->0) = -966.28608155 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.1736: real time 0.1755 + SETDIJ: cpu time 0.0538: real time 0.0547 + EDDAV: cpu time 26.7720: real time 26.9233 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.2460: real time 0.2472 + MIXING: cpu time 0.0202: real time 0.0203 + -------------------------------------------- + LOOP: cpu time 27.2664: real time 27.4218 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) : 0.2045345E-03 (-0.1439866E-03) + number of electron 792.0002623 magnetization + augmentation part 211.2496596 magnetization + + Broyden mixing: + rms(total) = 0.11524E-01 rms(broyden)= 0.11523E-01 + rms(prec ) = 0.13413E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2267 + 2.5740 1.8401 1.8401 1.0463 0.9681 0.9681 0.5735 0.5735 0.6567 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18743.60014525 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.84108011 + PAW double counting = 89362.02975229 -89663.75810912 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8870.99426900 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28587701 eV + + energy without entropy = -966.28587701 energy(sigma->0) = -966.28587701 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.1767: real time 0.1785 + SETDIJ: cpu time 0.0553: real time 0.0556 + EDDAV: cpu time 28.5207: real time 28.6802 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.2480: real time 0.2493 + MIXING: cpu time 0.0162: real time 0.0163 + -------------------------------------------- + LOOP: cpu time 29.0176: real time 29.1804 + + eigenvalue-minimisations : 5296 + total energy-change (2. order) :-0.1269553E-03 (-0.8988480E-04) + number of electron 792.0002623 magnetization + augmentation part 211.2403761 magnetization + + Broyden mixing: + rms(total) = 0.98408E-02 rms(broyden)= 0.98381E-02 + rms(prec ) = 0.11862E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2315 + 2.6869 2.1508 2.1508 0.9088 0.9088 0.8976 0.8976 0.5837 0.5837 0.5462 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18744.73535609 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.89147992 + PAW double counting = 89341.06152219 -89642.60266626 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8870.09679768 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28600397 eV + + energy without entropy = -966.28600397 energy(sigma->0) = -966.28600397 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.2027: real time 0.2046 + SETDIJ: cpu time 0.0323: real time 0.0330 + EDDAV: cpu time 24.8965: real time 25.0413 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.2422: real time 0.2439 + MIXING: cpu time 0.0177: real time 0.0178 + -------------------------------------------- + LOOP: cpu time 25.3921: real time 25.5413 + + eigenvalue-minimisations : 5280 + total energy-change (2. order) : 0.4160898E-04 (-0.1217272E-03) + number of electron 792.0002623 magnetization + augmentation part 211.2553791 magnetization + + Broyden mixing: + rms(total) = 0.48397E-02 rms(broyden)= 0.48362E-02 + rms(prec ) = 0.55154E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2011 + 2.7525 2.4401 1.9101 0.8198 0.8198 0.9558 0.9558 0.8139 0.5852 0.5852 + 0.5745 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18745.42525231 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.94305579 + PAW double counting = 89339.62120836 -89641.10576292 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.51502524 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28596236 eV + + energy without entropy = -966.28596236 energy(sigma->0) = -966.28596236 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.1678: real time 0.1698 + SETDIJ: cpu time 0.0309: real time 0.0311 + EDDAV: cpu time 26.1902: real time 26.3423 + DOS: cpu time 0.0007: real 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: 0.9753712E-06 (-0.1964091E-05) + number of electron 792.0002623 magnetization + augmentation part 211.2517854 magnetization + + Broyden mixing: + rms(total) = 0.17077E-02 rms(broyden)= 0.17075E-02 + rms(prec ) = 0.20701E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1822 + 2.9348 2.4457 1.8161 1.1961 1.1961 0.9247 0.9247 0.8022 0.8022 0.6669 + 0.5729 0.5729 0.5136 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18745.82262805 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.96083034 + PAW double counting = 89334.07782797 -89635.54328171 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.15451678 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy 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100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1755 + 2.9160 2.5181 1.8030 1.8030 0.8497 0.8497 0.8898 0.8898 0.8949 0.8335 + 0.5798 0.5798 0.5630 0.4865 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18745.89869111 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.96355558 + PAW double counting = 89333.84957219 -89635.31771103 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.07849431 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28595472 eV + + energy without entropy = -966.28595472 energy(sigma->0) = -966.28595472 + + +-------------------------------------------------------------------------------------------------------- + + + + 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of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67993452 + -Hartree energ DENC = -18745.91953301 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.96245486 + PAW double counting = 89332.81288558 -89634.27914207 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.05843160 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28595229 eV + + energy without entropy = -966.28595229 energy(sigma->0) = -966.28595229 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 21) --------------------------------------- + + + POTLOK: cpu time 0.2144: real time 0.2167 + SETDIJ: cpu time 0.0200: real time 0.0208 + EDDAV: cpu time 22.4547: real time 22.5845 + DOS: cpu 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+-------------------------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| Linear response in principle supports LREAL = Auto (or | +| LREAL=.TRUE.). However, in some cases we have found that the | +| real-space projection is not sufficiently accurate. | +| I strongly recommend that you switch it off by setting | +| LREAL=.FALSE. | +| | + ----------------------------------------------------------------------------- + + Linear response reoptimize wavefunctions + Linear response to external field (no local field effect), progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.4229: real time 0.4257 + HAMIL1: cpu time 8.4785: real time 17.3299 + LRDIAG: cpu time 2.0123: real time 2.1705 + LRDIIS: cpu time 7.0768: real time 7.1132 + LRDIAG: cpu time 2.0116: real time 2.0223 + -------------------------------------------- + LOOP: cpu time 20.0308: real time 29.0910 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.01664200 + --------------------------------------------------- + free energy TOTEN = -17.01664200 eV + + energy without entropy = -17.01664200 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4699: real time 0.4727 + HAMIL1: cpu time 3.2397: real time 3.2578 + LRDIAG: cpu time 1.9445: real time 1.9548 + LRDIIS: cpu time 6.0767: real time 6.1092 + LRDIAG: cpu time 1.8372: real time 1.8465 + -------------------------------------------- + LOOP: cpu time 13.6080: real time 13.6815 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.59031142 + --------------------------------------------------- + free energy TOTEN = -20.59031142 eV + + energy without entropy = -20.59031142 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4540: real time 0.4568 + HAMIL1: cpu time 3.2514: real time 3.2679 + LRDIAG: cpu time 1.9153: real time 1.9251 + LRDIIS: cpu time 5.7632: real time 5.7951 + LRDIAG: cpu time 1.8085: real time 1.8175 + -------------------------------------------- + LOOP: cpu time 13.3363: real time 13.4072 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97118451 + --------------------------------------------------- + free energy TOTEN = -20.97118451 eV + + energy without entropy = -20.97118451 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4695: real time 0.4722 + HAMIL1: cpu time 3.3778: real time 3.3953 + LRDIAG: cpu time 2.0489: real time 2.0597 + LRDIIS: cpu time 7.1270: real time 7.1635 + LRDIAG: cpu time 2.0315: real time 2.0419 + -------------------------------------------- + LOOP: cpu time 15.1239: real time 15.2024 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98865738 + --------------------------------------------------- + free energy TOTEN = -20.98865738 eV + + energy without entropy = -20.98865738 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.5233: real time 0.5263 + HAMIL1: cpu time 3.5222: real time 3.5414 + LRDIAG: cpu time 1.8207: real time 1.8309 + LRDIIS: cpu time 7.0231: real time 7.0631 + LRDIAG: cpu time 1.9860: real time 1.9968 + -------------------------------------------- + LOOP: cpu time 14.9111: real time 14.9949 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99090935 + --------------------------------------------------- + free energy TOTEN = -20.99090935 eV + + energy without entropy = -20.99090935 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4864: real time 0.4893 + HAMIL1: cpu time 3.5251: real time 3.5444 + LRDIAG: cpu time 1.7955: real time 1.8056 + LRDIIS: cpu time 8.3440: real time 8.3894 + LRDIAG: cpu time 1.8557: real time 1.8656 + -------------------------------------------- + LOOP: cpu time 16.1317: real time 16.2201 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99107431 + --------------------------------------------------- + free energy TOTEN = -20.99107431 eV + + energy without entropy = -20.99107431 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.5017: real time 0.5045 + HAMIL1: cpu time 3.5984: real time 3.6178 + LRDIAG: cpu time 1.9937: real time 2.0040 + LRDIIS: cpu time 7.4988: real time 7.5393 + LRDIAG: cpu time 1.8288: real time 1.8380 + -------------------------------------------- + LOOP: cpu time 15.5741: real time 15.6573 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99108156 + --------------------------------------------------- + free energy TOTEN = -20.99108156 eV + + energy without entropy = -20.99108156 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4819: real time 0.4850 + HAMIL1: cpu time 3.2732: real time 3.2903 + LRDIAG: cpu time 1.7705: real time 1.7791 + LRDIIS: cpu time 7.8604: real time 7.8998 + LRDIAG: cpu time 1.7780: real time 1.7869 + -------------------------------------------- + LOOP: cpu time 15.2290: real time 15.3070 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99108278 + --------------------------------------------------- + free energy TOTEN = -20.99108278 eV + + energy without entropy = -20.99108278 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4139: real time 0.4163 + HAMIL1: cpu time 3.0430: real time 3.0585 + LRDIAG: cpu time 1.7856: real time 1.7948 + LRDIIS: cpu time 8.1596: real time 8.2018 + LRDIAG: cpu time 1.6854: real time 1.6940 + -------------------------------------------- + LOOP: cpu time 15.1423: real time 15.2209 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99108305 + --------------------------------------------------- + free energy TOTEN = -20.99108305 eV + + energy without entropy = -20.99108305 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4311: real time 0.4337 + HAMIL1: cpu time 3.2102: real time 3.2279 + LRDIAG: cpu time 1.8046: real time 1.8140 + LRDIIS: cpu time 8.3867: real time 8.4314 + LRDIAG: cpu time 1.7909: real time 1.8002 + -------------------------------------------- + LOOP: cpu time 15.7310: real time 15.8155 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99108309 + --------------------------------------------------- + free energy TOTEN = -20.99108309 eV + + energy without entropy = -20.99108309 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 41.982 -0.000 -0.000 + dielectric tensor component 1 : 7.111 -0.000 -0.000 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.6677: real time 0.7410 + HAMIL1: cpu time 3.6593: real time 3.7981 + LRDIAG: cpu time 1.6992: real time 1.7146 + LRDIIS: cpu time 6.6159: real time 6.6480 + LRDIAG: cpu time 1.7824: real time 1.7918 + -------------------------------------------- + LOOP: cpu time 14.4961: real time 14.7663 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.96743748 + --------------------------------------------------- + free energy TOTEN = -16.96743748 eV + + energy without entropy = -16.96743748 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4465: real time 0.4492 + HAMIL1: cpu time 3.2839: real time 3.3012 + LRDIAG: cpu time 1.8804: real time 1.8902 + LRDIIS: cpu time 4.8686: real time 4.8931 + LRDIAG: cpu time 1.7114: real time 1.7201 + -------------------------------------------- + LOOP: cpu time 12.2626: real time 12.3262 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.56242888 + --------------------------------------------------- + free energy TOTEN = -20.56242888 eV + + energy without entropy = -20.56242888 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3969: real time 0.3993 + HAMIL1: cpu time 3.2987: real time 3.3157 + LRDIAG: cpu time 1.9236: real time 1.9334 + LRDIIS: cpu time 5.3784: real time 5.4054 + LRDIAG: cpu time 1.7945: real time 1.8035 + -------------------------------------------- + LOOP: cpu time 12.8893: real time 12.9554 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.96001969 + --------------------------------------------------- + free energy TOTEN = -20.96001969 eV + + energy without entropy = -20.96001969 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- 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7.3704: real time 7.4074 + LRDIAG: cpu time 1.7029: real time 1.7115 + -------------------------------------------- + LOOP: cpu time 14.6182: real time 14.6933 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97965208 + --------------------------------------------------- + free energy TOTEN = -20.97965208 eV + + energy without entropy = -20.97965208 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4820: real time 0.4846 + HAMIL1: cpu time 3.6048: real time 3.6222 + LRDIAG: cpu time 2.0593: real time 2.0704 + LRDIIS: cpu time 6.4196: real time 6.4528 + LRDIAG: cpu time 1.6545: real time 1.6631 + -------------------------------------------- + LOOP: cpu time 14.4286: real time 14.5028 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97982391 + --------------------------------------------------- + free energy TOTEN = -20.97982391 eV + + energy without entropy = -20.97982391 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4496: real time 0.4521 + HAMIL1: cpu time 3.6182: real time 3.6361 + LRDIAG: cpu time 2.0029: real time 2.0136 + LRDIIS: cpu time 7.1314: real time 7.1678 + LRDIAG: cpu time 1.9537: real time 1.9637 + -------------------------------------------- + LOOP: cpu time 15.1834: real time 15.2613 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97983224 + --------------------------------------------------- + free energy TOTEN = -20.97983224 eV + + energy without entropy = -20.97983224 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4771: real time 0.4799 + HAMIL1: cpu time 3.1987: real time 3.2146 + LRDIAG: cpu time 1.8164: real time 1.8258 + LRDIIS: cpu time 7.6596: real time 7.6983 + LRDIAG: cpu time 1.8278: real time 1.8374 + -------------------------------------------- + LOOP: cpu time 14.9801: real time 15.0569 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97983366 + --------------------------------------------------- + free energy TOTEN = -20.97983366 eV + + energy without entropy = -20.97983366 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4527: real time 0.4554 + HAMIL1: cpu time 3.2661: real time 3.2833 + LRDIAG: cpu time 1.7709: real time 1.7796 + LRDIIS: cpu time 8.9271: real time 8.9711 + LRDIAG: cpu time 1.7851: real time 1.7943 + -------------------------------------------- + LOOP: cpu time 16.2022: real time 16.2845 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97983390 + --------------------------------------------------- + free energy TOTEN = -20.97983390 eV + + energy without entropy = -20.97983390 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4234: real time 0.4259 + HAMIL1: cpu time 3.2384: real time 3.2556 + LRDIAG: cpu time 1.8787: real time 1.8889 + LRDIIS: cpu time 7.9157: real time 7.9564 + LRDIAG: cpu time 1.7820: real time 1.7913 + -------------------------------------------- + LOOP: cpu time 15.3096: real time 15.3901 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97983395 + --------------------------------------------------- + free energy TOTEN = -20.97983395 eV + + energy without entropy = -20.97983395 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : -0.000 41.960 0.250 + dielectric tensor component 2 : -0.000 7.108 0.036 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.6476: real time 0.6853 + HAMIL1: cpu time 3.9662: real time 4.0888 + LRDIAG: cpu time 1.7478: real time 1.7621 + LRDIIS: cpu time 6.6160: real time 6.6490 + LRDIAG: cpu time 1.8539: real time 1.8633 + -------------------------------------------- + LOOP: cpu time 14.8322: real time 15.0499 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.48439166 + --------------------------------------------------- + free energy TOTEN = -16.48439166 eV + + energy without entropy = -16.48439166 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4469: real time 0.4496 + HAMIL1: cpu time 3.2230: real time 3.2395 + LRDIAG: cpu time 1.6597: real time 1.6681 + LRDIIS: cpu time 5.8627: real time 5.8926 + LRDIAG: cpu time 1.7095: real time 1.7184 + -------------------------------------------- + LOOP: cpu time 13.0374: real time 13.1050 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.38798020 + --------------------------------------------------- + free energy TOTEN = -19.38798020 eV + + energy without entropy = -19.38798020 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4369: real time 0.4394 + HAMIL1: cpu time 3.3391: real time 3.3562 + LRDIAG: cpu time 1.8658: real time 1.8757 + LRDIIS: cpu time 6.2017: real time 6.2335 + LRDIAG: cpu time 1.8434: real time 1.8529 + -------------------------------------------- + LOOP: cpu time 13.7662: real time 13.8379 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.58432499 + --------------------------------------------------- + free energy TOTEN = -19.58432499 eV + + energy without entropy = -19.58432499 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4808: real time 0.4837 + HAMIL1: cpu time 3.6334: real time 3.6533 + LRDIAG: cpu time 1.7521: real time 1.7615 + LRDIIS: cpu time 6.7667: real time 6.8011 + LRDIAG: cpu time 1.8713: real time 1.8808 + -------------------------------------------- + LOOP: cpu time 14.5442: real time 14.6210 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59499493 + --------------------------------------------------- + free energy TOTEN = -19.59499493 eV + + energy without entropy = -19.59499493 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4683: real time 0.4710 + HAMIL1: cpu time 3.3580: real time 3.3756 + LRDIAG: cpu time 1.7797: real time 1.7897 + LRDIIS: cpu time 6.5434: real time 6.5792 + LRDIAG: cpu time 1.8698: real time 1.8798 + -------------------------------------------- + LOOP: cpu time 14.0938: real time 14.1707 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59590449 + --------------------------------------------------- + free energy TOTEN = -19.59590449 eV + + energy without entropy = -19.59590449 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4518: real time 0.4546 + HAMIL1: cpu time 3.4213: real time 3.4402 + LRDIAG: cpu time 1.7640: real time 1.7738 + LRDIIS: cpu time 7.5865: real time 7.6255 + LRDIAG: cpu time 1.7316: real time 1.7403 + -------------------------------------------- + LOOP: cpu time 15.0569: real time 15.1370 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59599026 + --------------------------------------------------- + free energy TOTEN = -19.59599026 eV + + energy without entropy = -19.59599026 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4569: real time 0.4595 + HAMIL1: cpu time 3.4673: real time 3.4849 + LRDIAG: cpu time 1.8109: real time 1.8204 + LRDIIS: cpu time 7.1861: real time 7.2218 + LRDIAG: cpu time 1.6459: real time 1.6539 + -------------------------------------------- + LOOP: cpu time 14.8217: real time 14.8965 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59599503 + --------------------------------------------------- + free energy TOTEN = -19.59599503 eV + + energy without entropy = -19.59599503 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4664: real time 0.4689 + HAMIL1: cpu time 3.5695: real time 3.5872 + LRDIAG: cpu time 1.9278: real time 1.9380 + LRDIIS: cpu time 7.6695: real time 7.7065 + LRDIAG: cpu time 1.8293: real time 1.8389 + -------------------------------------------- + LOOP: cpu time 15.6122: real time 15.6903 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59599570 + --------------------------------------------------- + free energy TOTEN = -19.59599570 eV + + energy without entropy = -19.59599570 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.5069: real time 0.5099 + HAMIL1: cpu time 3.6912: real time 3.7101 + LRDIAG: cpu time 1.9952: real time 2.0057 + LRDIIS: cpu time 8.4517: real time 8.4941 + LRDIAG: cpu time 1.7453: real time 1.7543 + -------------------------------------------- + LOOP: cpu time 16.5690: real time 16.6541 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59599583 + --------------------------------------------------- + free energy TOTEN = -19.59599583 eV + + energy without entropy = -19.59599583 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4996: real time 0.5025 + HAMIL1: cpu time 3.7201: real time 3.7398 + LRDIAG: cpu time 1.7873: real time 1.7964 + LRDIIS: cpu time 9.4489: real time 9.4984 + LRDIAG: cpu time 1.8661: real time 1.8754 + -------------------------------------------- + LOOP: cpu time 17.4132: real time 17.5045 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59599586 + --------------------------------------------------- + free energy TOTEN = -19.59599586 eV + + energy without entropy = -19.59599586 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : -0.000 0.250 39.192 + dielectric tensor component 3 : -0.000 0.036 6.705 + + +-------------------------------------------------------------------------------------------------------- + + + + + HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) + ------------------------------------------------------ + 7.110913 -0.000015 -0.000012 + -0.000010 7.107728 0.036369 + -0.000005 0.036361 6.704807 + ------------------------------------------------------ + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.6114: real time 0.6465 + HAMIL1: cpu time 3.7651: real time 3.8968 + LRDIAG: cpu time 1.8378: real time 1.8531 + LRDIIS: cpu time 5.6646: real time 5.6944 + LRDIAG: cpu time 1.7485: real time 1.7575 + -------------------------------------------- + LOOP: cpu time 13.6279: real time 13.8495 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.01664200 + --------------------------------------------------- + free energy TOTEN = -17.01664200 eV + + energy without entropy = -17.01664200 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4262: real time 0.4288 + HAMIL1: cpu time 2.8053: real time 2.8200 + LRDIAG: cpu time 1.7337: real time 1.7427 + LRDIIS: cpu time 4.8976: real time 4.9227 + LRDIAG: cpu time 1.7691: real time 1.7780 + MIXING: cpu time 0.0151: real time 0.0154 + -------------------------------------------- + LOOP: cpu time 12.5119: real time 12.5774 + + Broyden mixing: + rms(total) = 0.63921E+00 rms(broyden)= 0.63798E+00 + rms(prec ) = 0.73054E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.59031142 + --------------------------------------------------- + free energy TOTEN = -20.59031142 eV + + energy without entropy = -20.59031142 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4319: real time 0.4346 + HAMIL1: cpu time 2.7929: real time 2.8074 + LRDIAG: cpu time 1.6122: real time 1.6207 + LRDIIS: cpu time 6.2763: real time 6.3092 + LRDIAG: cpu time 1.6371: real time 1.6452 + MIXING: cpu time 0.0144: real time 0.0147 + -------------------------------------------- + LOOP: cpu time 13.6698: real time 13.7419 + + Broyden mixing: + rms(total) = 0.35696E+00 rms(broyden)= 0.35686E+00 + rms(prec ) = 0.40833E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0298 + 2.0298 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26411483 + -V(xc)+E(xc) XCENC = 0.33590018 + PAW double counting = 0.24318339 -0.27145235 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.39926061 + --------------------------------------------------- + free energy TOTEN = -20.35574422 eV + + energy without entropy = -20.35574422 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4394: real time 0.4420 + HAMIL1: cpu time 3.2289: real time 3.2452 + LRDIAG: cpu time 2.0396: real time 2.0505 + LRDIIS: cpu time 7.1436: real time 7.1812 + LRDIAG: cpu time 1.9824: real time 1.9930 + MIXING: cpu time 0.0146: real time 0.0147 + -------------------------------------------- + LOOP: cpu time 15.5147: real time 15.5970 + + Broyden mixing: + rms(total) = 0.89853E-01 rms(broyden)= 0.89833E-01 + rms(prec ) = 0.99325E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6917 + 1.1217 2.2617 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.17565325 + -V(xc)+E(xc) XCENC = 1.61825042 + PAW double counting = 0.85801773 -0.90801530 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.03737858 + --------------------------------------------------- + free energy TOTEN = -19.64477899 eV + + energy without entropy = -19.64477899 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4712: real time 0.4740 + HAMIL1: cpu time 3.5810: real time 3.6002 + LRDIAG: cpu time 1.9892: real time 1.9997 + LRDIIS: cpu time 8.0030: real time 8.0451 + LRDIAG: cpu time 1.8094: real time 1.8189 + MIXING: cpu time 0.0124: real time 0.0125 + -------------------------------------------- + LOOP: cpu time 16.5283: real time 16.6164 + + Broyden mixing: + rms(total) = 0.41834E-01 rms(broyden)= 0.41826E-01 + rms(prec ) = 0.45595E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6272 + 2.5683 1.5474 0.7657 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.35510484 + -V(xc)+E(xc) XCENC = 1.94657436 + PAW double counting = 0.98063019 -1.02588356 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.06433420 + --------------------------------------------------- + free energy TOTEN = -19.51811806 eV + + energy without entropy = -19.51811806 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4445: real time 0.4472 + HAMIL1: cpu time 3.5198: real time 3.5386 + LRDIAG: cpu time 1.6470: real time 1.6557 + LRDIIS: cpu time 6.9338: real time 6.9702 + LRDIAG: cpu time 1.7884: real time 1.7971 + MIXING: cpu time 0.0119: real time 0.0119 + -------------------------------------------- + LOOP: cpu time 14.9787: real time 15.0578 + + Broyden mixing: + rms(total) = 0.14230E-01 rms(broyden)= 0.14228E-01 + rms(prec ) = 0.15536E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6136 + 2.6657 1.8332 1.2414 0.7141 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42176755 + -V(xc)+E(xc) XCENC = 2.09741710 + PAW double counting = 1.04596746 -1.08819123 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.08914314 + --------------------------------------------------- + free energy TOTEN = -19.45571736 eV + + energy without entropy = -19.45571736 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3756: real time 0.3779 + HAMIL1: cpu time 3.0198: real time 3.0365 + LRDIAG: cpu time 1.8393: real time 1.8486 + LRDIIS: cpu time 7.4043: real time 7.4432 + LRDIAG: cpu time 1.6988: real time 1.7074 + MIXING: cpu time 0.0136: real time 0.0137 + -------------------------------------------- + LOOP: cpu time 14.9493: real time 15.0288 + + Broyden mixing: + rms(total) = 0.36313E-02 rms(broyden)= 0.36300E-02 + rms(prec ) = 0.41245E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5504 + 2.5938 2.0669 1.4144 0.9507 0.7261 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42962980 + -V(xc)+E(xc) XCENC = 2.13824490 + PAW double counting = 1.06693068 -1.10826411 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.10736834 + --------------------------------------------------- + free energy TOTEN = -19.44008668 eV + + energy without entropy = -19.44008668 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4296: real time 0.4322 + HAMIL1: cpu time 3.3113: real time 3.3277 + LRDIAG: cpu time 1.7899: real time 1.7990 + LRDIIS: cpu time 8.9204: real time 8.9652 + LRDIAG: cpu time 1.8019: real time 1.8111 + MIXING: cpu time 0.0152: real time 0.0153 + -------------------------------------------- + LOOP: cpu time 16.9062: real time 16.9922 + + Broyden mixing: + rms(total) = 0.20711E-02 rms(broyden)= 0.20704E-02 + rms(prec ) = 0.22572E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5014 + 2.5431 2.2493 1.4219 0.7783 1.0942 0.9218 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42666825 + -V(xc)+E(xc) XCENC = 2.13884031 + PAW double counting = 1.06854211 -1.10990386 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11137127 + --------------------------------------------------- + free energy TOTEN = -19.44056096 eV + + energy without entropy = -19.44056096 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4088: real time 0.4113 + HAMIL1: cpu time 3.5167: real time 3.5343 + LRDIAG: cpu time 2.0957: real time 2.1077 + LRDIIS: cpu time 10.6827: real time 10.7367 + LRDIAG: cpu time 1.9204: real time 1.9301 + MIXING: cpu time 0.0193: real time 0.0194 + -------------------------------------------- + LOOP: cpu time 19.3728: real time 19.4729 + + Broyden mixing: + rms(total) = 0.79197E-03 rms(broyden)= 0.79177E-03 + rms(prec ) = 0.88760E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5717 + 2.7956 2.4444 1.8652 1.3467 1.0021 0.7738 0.7738 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42652945 + -V(xc)+E(xc) XCENC = 2.14061614 + PAW double counting = 1.06907988 -1.11040833 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11306028 + --------------------------------------------------- + free energy TOTEN = -19.44030204 eV + + energy without entropy = -19.44030204 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.5063: real time 0.5095 + HAMIL1: cpu time 3.8109: real time 3.8317 + LRDIAG: cpu time 1.7826: real time 1.7924 + LRDIIS: cpu time 10.5525: real time 10.6075 + LRDIAG: cpu time 1.9974: real time 2.0079 + MIXING: cpu time 0.0154: real time 0.0155 + -------------------------------------------- + LOOP: cpu time 19.3486: real time 19.4519 + + Broyden mixing: + rms(total) = 0.18999E-03 rms(broyden)= 0.18994E-03 + rms(prec ) = 0.22256E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4984 + 2.8160 2.3978 1.9333 1.3931 1.0008 0.7802 0.8331 0.8331 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42791836 + -V(xc)+E(xc) XCENC = 2.14454804 + PAW double counting = 1.07066791 -1.11200223 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11409750 + --------------------------------------------------- + free energy TOTEN = -19.43880213 eV + + energy without entropy = -19.43880213 + + +----------------------------------------- Iteration 1( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4619: real time 0.4647 + HAMIL1: cpu time 3.7121: real time 3.7319 + LRDIAG: cpu time 1.8117: real time 1.8214 + LRDIIS: cpu time 11.5879: real time 11.6481 + LRDIAG: cpu time 1.7723: real time 1.7815 + MIXING: cpu time 0.0161: real time 0.0162 + -------------------------------------------- + LOOP: cpu time 20.0587: real time 20.1645 + + Broyden mixing: + rms(total) = 0.94868E-04 rms(broyden)= 0.94828E-04 + rms(prec ) = 0.10436E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4478 + 2.8245 2.3846 1.9784 1.4261 1.0351 1.0351 0.8163 0.8163 0.7133 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42810937 + -V(xc)+E(xc) XCENC = 2.14492106 + PAW double counting = 1.07080876 -1.11214720 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11416883 + --------------------------------------------------- + free energy TOTEN = -19.43869558 eV + + energy without entropy = -19.43869558 + + +----------------------------------------- Iteration 1( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4508: real time 0.4538 + HAMIL1: cpu time 3.2216: real time 3.2387 + LRDIAG: cpu time 1.7105: real time 1.7193 + LRDIIS: cpu time 9.4619: real time 9.5122 + LRDIAG: cpu time 1.6435: real time 1.6517 + MIXING: cpu time 0.0159: real time 0.0160 + -------------------------------------------- + LOOP: cpu time 17.2557: real time 17.3474 + + Broyden mixing: + rms(total) = 0.58116E-04 rms(broyden)= 0.58104E-04 + rms(prec ) = 0.62035E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5038 + 2.8750 2.3831 2.2547 1.8436 1.4441 1.0676 0.8701 0.8701 0.7784 0.6508 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42815408 + -V(xc)+E(xc) XCENC = 2.14504061 + PAW double counting = 1.07086904 -1.11221085 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11419175 + --------------------------------------------------- + free energy TOTEN = -19.43864702 eV + + energy without entropy = -19.43864702 + + +----------------------------------------- Iteration 1( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4255: real time 0.4281 + HAMIL1: cpu time 3.0896: real time 3.1052 + LRDIAG: cpu time 1.9452: real time 1.9555 + LRDIIS: cpu time 10.6170: real time 10.6729 + LRDIAG: cpu time 1.7352: real time 1.7447 + MIXING: cpu time 0.0159: real time 0.0160 + -------------------------------------------- + LOOP: cpu time 18.6224: real time 18.7218 + + Broyden mixing: + rms(total) = 0.17228E-04 rms(broyden)= 0.17220E-04 + rms(prec ) = 0.19802E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4615 + 2.8730 2.5029 2.2819 1.8616 1.4128 0.8921 0.8921 0.9882 0.9738 0.7792 + 0.6189 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820638 + -V(xc)+E(xc) XCENC = 2.14518941 + PAW double counting = 1.07095701 -1.11230531 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11420734 + --------------------------------------------------- + free energy TOTEN = -19.43857262 eV + + energy without entropy = -19.43857262 + + +----------------------------------------- Iteration 1( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.3982: real time 0.4009 + HAMIL1: cpu time 3.1276: real time 3.1452 + LRDIAG: cpu time 2.0995: real time 2.1112 + LRDIIS: cpu time 10.6334: real time 10.7460 + LRDIAG: cpu time 1.7629: real time 1.7727 + MIXING: cpu time 0.0164: real time 0.0166 + -------------------------------------------- + LOOP: cpu time 18.8799: real time 19.0392 + + Broyden mixing: + rms(total) = 0.78641E-05 rms(broyden)= 0.78485E-05 + rms(prec ) = 0.87806E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4060 + 2.9032 2.4971 2.2630 1.8976 1.4241 0.9929 0.9929 0.9556 0.8175 0.8175 + 0.6554 0.6554 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820017 + -V(xc)+E(xc) XCENC = 2.14518478 + PAW double counting = 1.07095244 -1.11230178 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11422080 + --------------------------------------------------- + free energy TOTEN = -19.43858553 eV + + energy without entropy = -19.43858553 + + +----------------------------------------- Iteration 1( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4720: real time 0.4748 + HAMIL1: cpu time 3.4511: real time 3.4695 + LRDIAG: cpu time 2.0882: real time 2.0997 + LRDIIS: cpu time 11.5409: real time 11.6017 + LRDIAG: cpu time 1.8101: real time 1.8198 + MIXING: cpu time 0.0207: real time 0.0209 + -------------------------------------------- + LOOP: cpu time 20.1257: real time 20.2334 + + Broyden mixing: + rms(total) = 0.63084E-05 rms(broyden)= 0.63027E-05 + rms(prec ) = 0.69115E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3680 + 2.9160 2.4981 2.2446 1.9380 1.3921 1.1323 1.1323 0.9561 0.8287 0.8287 + 0.7583 0.6883 0.4702 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820263 + -V(xc)+E(xc) XCENC = 2.14519490 + PAW double counting = 1.07095538 -1.11230456 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11421822 + --------------------------------------------------- + free energy TOTEN = -19.43857514 eV + + energy without entropy = -19.43857514 + + +----------------------------------------- Iteration 1( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4398: real time 0.4424 + HAMIL1: cpu time 3.6738: real time 3.6937 + LRDIAG: cpu time 1.9305: real time 1.9403 + LRDIIS: cpu time 10.4427: real time 10.4986 + LRDIAG: cpu time 1.7624: real time 1.7721 + MIXING: cpu time 0.0197: real time 0.0198 + -------------------------------------------- + LOOP: cpu time 19.0292: real time 19.1320 + + Broyden mixing: + rms(total) = 0.35374E-05 rms(broyden)= 0.35305E-05 + rms(prec ) = 0.38936E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3392 + 2.9132 2.4934 2.3029 1.9331 1.4920 1.3637 1.1483 0.9725 0.8440 0.8440 + 0.7426 0.7426 0.5829 0.3731 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820210 + -V(xc)+E(xc) XCENC = 2.14519604 + PAW double counting = 1.07095405 -1.11230329 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11424043 + --------------------------------------------------- + free energy TOTEN = -19.43859574 eV + + energy without entropy = -19.43859574 + + +----------------------------------------- Iteration 1( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4392: real time 0.4422 + HAMIL1: cpu time 2.9879: real time 3.0042 + LRDIAG: cpu time 1.6152: real time 1.6236 + LRDIIS: cpu time 11.8094: real time 11.8701 + LRDIAG: cpu time 1.7841: real time 1.7935 + MIXING: cpu time 0.0180: real time 0.0181 + -------------------------------------------- + LOOP: cpu time 19.4463: real time 19.5484 + + Broyden mixing: + rms(total) = 0.38060E-05 rms(broyden)= 0.37983E-05 + rms(prec ) = 0.40675E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2978 + 2.9102 2.5822 2.3086 1.8785 1.7204 1.3590 1.0375 1.0375 0.7859 0.7859 + 0.7050 0.7050 0.7388 0.6325 0.2798 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820287 + -V(xc)+E(xc) XCENC = 2.14519675 + PAW double counting = 1.07095275 -1.11230202 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11422420 + --------------------------------------------------- + free energy TOTEN = -19.43857959 eV + + energy without entropy = -19.43857959 + + +----------------------------------------- Iteration 1( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4511: real time 0.4539 + HAMIL1: cpu time 3.2806: real time 3.2978 + LRDIAG: cpu time 1.9934: real time 2.0043 + LRDIIS: cpu time 11.3494: real time 11.4085 + LRDIAG: cpu time 1.6668: real time 1.6756 + MIXING: cpu time 0.0228: real time 0.0230 + -------------------------------------------- + LOOP: cpu time 19.5226: real time 19.6257 + + Broyden mixing: + rms(total) = 0.27473E-05 rms(broyden)= 0.27369E-05 + rms(prec ) = 0.29738E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2479 + 2.9137 2.5903 2.3198 1.9066 1.7527 1.3697 1.0453 1.0453 0.8225 0.8225 + 0.7530 0.6612 0.6535 0.6535 0.4376 0.2188 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820263 + -V(xc)+E(xc) XCENC = 2.14519615 + PAW double counting = 1.07095183 -1.11230141 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11424122 + --------------------------------------------------- + free energy TOTEN = -19.43859729 eV + + energy without entropy = -19.43859729 + + +----------------------------------------- Iteration 1( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4776: real time 0.4804 + HAMIL1: cpu time 3.2257: real time 3.2428 + LRDIAG: cpu time 1.9578: real time 1.9677 + LRDIIS: cpu time 11.2050: real time 11.2621 + LRDIAG: cpu time 1.7728: real time 1.7813 + MIXING: cpu time 0.0204: real time 0.0205 + -------------------------------------------- + LOOP: cpu time 19.2557: real time 19.3551 + + Broyden mixing: + rms(total) = 0.29270E-05 rms(broyden)= 0.29179E-05 + rms(prec ) = 0.31271E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2043 + 2.9170 2.6223 2.3314 1.8601 1.8601 1.3693 1.0343 1.0343 0.6927 0.6927 + 0.8177 0.8177 0.7538 0.6533 0.4177 0.4177 0.1808 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820272 + -V(xc)+E(xc) XCENC = 2.14519642 + PAW double counting = 1.07095172 -1.11230124 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11427040 + --------------------------------------------------- + free energy TOTEN = -19.43862623 eV + + energy without entropy = -19.43862623 + + +----------------------------------------- Iteration 1( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4181: real time 0.4207 + HAMIL1: cpu time 3.1846: real time 3.2023 + LRDIAG: cpu time 1.9678: real time 1.9783 + LRDIIS: cpu time 10.7985: real time 10.8526 + LRDIAG: cpu time 1.8269: real time 1.8363 + MIXING: cpu time 0.0207: real time 0.0208 + -------------------------------------------- + LOOP: cpu time 18.9595: real time 19.0582 + + Broyden mixing: + rms(total) = 0.24931E-05 rms(broyden)= 0.24829E-05 + rms(prec ) = 0.26828E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1535 + 2.9184 2.6311 2.3359 1.8764 1.8764 1.3487 1.0364 1.0364 0.6889 0.6889 + 0.8203 0.8203 0.7539 0.6627 0.4188 0.4188 0.2846 0.1465 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820282 + -V(xc)+E(xc) XCENC = 2.14519657 + PAW double counting = 1.07095175 -1.11230133 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11421097 + --------------------------------------------------- + free energy TOTEN = -19.43856680 eV + + energy without entropy = -19.43856680 + + +----------------------------------------- Iteration 1( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.4424: real time 0.4450 + HAMIL1: cpu time 3.0068: real time 3.0220 + LRDIAG: cpu time 1.6175: real time 1.6257 + LRDIIS: cpu time 11.9770: real time 12.0382 + LRDIAG: cpu time 1.7863: real time 1.7954 + MIXING: cpu time 0.0231: real time 0.0233 + -------------------------------------------- + LOOP: cpu time 19.6706: real time 19.7722 + + Broyden mixing: + rms(total) = 0.26694E-05 rms(broyden)= 0.26595E-05 + rms(prec ) = 0.28636E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1072 + 2.9200 2.6256 2.3450 1.8874 1.8874 1.3488 1.0415 1.0415 0.6995 0.6995 + 0.8298 0.8298 0.7557 0.6623 0.4342 0.3073 0.3073 0.2939 0.1207 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820298 + -V(xc)+E(xc) XCENC = 2.14519675 + PAW double counting = 1.07095179 -1.11230140 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11420807 + --------------------------------------------------- + free energy TOTEN = -19.43856392 eV + + energy without entropy = -19.43856392 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 40.926 -0.000 -0.000 + dielectric tensor component 1 : 6.957 -0.000 -0.000 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.1071: real time 0.1077 + FORNL : cpu time 2.5553: real time 2.5673 + STRESS: cpu time 7.8287: real time 7.8664 + FORCOR: cpu time 0.2956: real time 0.2973 + OFIELD: cpu time 0.0024: real time 0.0024 + FORLOC: cpu time 0.1073: real time 0.1078 + FORNL : cpu time 2.3359: real time 2.3475 + STRESS: cpu time 8.0531: real time 8.0925 + FORCOR: cpu time 0.2794: 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5.68842 2.80551 -5.53533 -0.00409 0.00153 ( -0.63483 6.00000) + 1.89614 9.48070 2.80551 -5.53633 0.00089 0.00408 ( -0.63481 6.00000) + 5.68842 1.89614 2.80551 -5.61626 -0.00002 0.00000 ( -0.63492 6.00000) + 5.68842 5.68842 2.80551 -5.58299 0.00003 -0.00003 ( -0.63430 6.00000) + 5.68842 9.48070 2.80551 -5.45128 -0.00000 0.00004 ( -0.63469 6.00000) + 9.48070 1.89614 2.80551 -5.53550 -0.00150 0.00260 ( -0.63487 6.00000) + 9.48070 5.68842 2.80551 -5.53538 0.00410 -0.00146 ( -0.63483 6.00000) + 9.48070 9.48070 2.80551 -5.53622 -0.00086 -0.00404 ( -0.63481 6.00000) + ----------------------------------------------------------------------------------------- + total drift (improves with k-points): -0.00399 0.00012 0.00022 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.7815: real time 0.8357 + HAMIL1: cpu time 3.3230: real time 3.4640 + LRDIAG: cpu time 1.9168: real time 1.9312 + LRDIIS: cpu time 6.7341: real time 6.7686 + LRDIAG: cpu time 1.8192: real time 1.8285 + -------------------------------------------- + LOOP: cpu time 14.7526: real time 15.0077 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.96743748 + --------------------------------------------------- + free energy TOTEN = -16.96743748 eV + + energy without entropy = -16.96743748 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4980: real time 0.5010 + HAMIL1: cpu time 3.5194: real time 3.5383 + LRDIAG: cpu time 1.6965: real time 1.7056 + LRDIIS: cpu time 5.1477: real time 5.1753 + LRDIAG: cpu time 1.7786: real time 1.7879 + MIXING: cpu time 0.0143: real time 0.0146 + -------------------------------------------- + LOOP: cpu time 13.3379: real time 13.4103 + + Broyden mixing: + rms(total) = 0.65063E+00 rms(broyden)= 0.64941E+00 + rms(prec ) = 0.74818E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.56242888 + --------------------------------------------------- + free energy TOTEN = -20.56242888 eV + + energy without entropy = -20.56242888 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4174: real time 0.4200 + HAMIL1: cpu time 3.2948: real time 3.3115 + LRDIAG: cpu time 1.8301: real time 1.8398 + LRDIIS: cpu time 6.1991: real time 6.2305 + LRDIAG: cpu time 1.7698: real time 1.7789 + MIXING: cpu time 0.0117: real time 0.0118 + -------------------------------------------- + LOOP: cpu time 14.1794: real time 14.2536 + + Broyden mixing: + rms(total) = 0.37194E+00 rms(broyden)= 0.37183E+00 + rms(prec ) = 0.42317E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5807 + 1.5807 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.28195903 + -V(xc)+E(xc) XCENC = 0.33885396 + PAW double counting = 0.29790514 -0.32551477 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.35131189 + --------------------------------------------------- + free energy TOTEN = -20.32202660 eV + + energy without entropy = -20.32202660 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4452: real time 0.4478 + HAMIL1: cpu time 3.2016: real time 3.2187 + LRDIAG: cpu time 1.5799: real time 1.5879 + LRDIIS: cpu time 7.1342: real time 7.1722 + LRDIAG: cpu time 1.7705: real time 1.7799 + MIXING: cpu time 0.0131: real time 0.0132 + -------------------------------------------- + LOOP: cpu time 14.9020: real time 14.9814 + + Broyden mixing: + rms(total) = 0.14914E+00 rms(broyden)= 0.14912E+00 + rms(prec ) = 0.16786E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4594 + 0.7751 2.1437 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.92238029 + -V(xc)+E(xc) XCENC = 1.24432145 + PAW double counting = 0.80923259 -0.85283469 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05535972 + --------------------------------------------------- + free energy TOTEN = -19.77702066 eV + + energy without entropy = -19.77702066 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4782: real time 0.4809 + HAMIL1: cpu time 3.1616: real time 3.1782 + LRDIAG: cpu time 1.6608: real time 1.6693 + LRDIIS: cpu time 8.4868: real time 8.5301 + LRDIAG: cpu time 1.7903: real time 1.7993 + MIXING: cpu time 0.0122: real time 0.0123 + -------------------------------------------- + LOOP: cpu time 16.3281: real time 16.4126 + + Broyden mixing: + rms(total) = 0.55244E-01 rms(broyden)= 0.55237E-01 + rms(prec ) = 0.60377E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5039 + 2.4454 1.2865 0.7798 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.30697268 + -V(xc)+E(xc) XCENC = 1.83455339 + PAW double counting = 1.04179992 -1.08757855 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00240398 + --------------------------------------------------- + free energy TOTEN = -19.52060191 eV + + energy without entropy = -19.52060191 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4230: real time 0.4255 + HAMIL1: cpu time 3.0907: real time 3.1071 + LRDIAG: cpu time 1.7406: real time 1.7499 + LRDIIS: cpu time 8.7458: real time 8.7914 + LRDIAG: cpu time 1.9781: real time 1.9886 + MIXING: cpu time 0.0140: real time 0.0141 + -------------------------------------------- + LOOP: cpu time 16.6668: real time 16.7554 + + Broyden mixing: + rms(total) = 0.21014E-01 rms(broyden)= 0.21008E-01 + rms(prec ) = 0.23203E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4892 + 2.6027 1.6816 0.8857 0.7867 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41664511 + -V(xc)+E(xc) XCENC = 2.05919339 + PAW double counting = 1.13302718 -1.17557151 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.02342024 + --------------------------------------------------- + free energy TOTEN = -19.42341629 eV + + energy without entropy = -19.42341629 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4659: real time 0.4687 + HAMIL1: cpu time 3.6285: real time 3.6470 + LRDIAG: cpu time 1.9605: real time 1.9705 + LRDIIS: cpu time 7.9923: real time 8.0327 + LRDIAG: cpu time 1.8626: real time 1.8727 + MIXING: cpu time 0.0144: real time 0.0145 + -------------------------------------------- + LOOP: cpu time 16.6337: real time 16.7198 + + Broyden mixing: + rms(total) = 0.79046E-02 rms(broyden)= 0.79027E-02 + rms(prec ) = 0.85405E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4277 + 2.6239 1.8047 1.1518 0.7791 0.7791 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43368049 + -V(xc)+E(xc) XCENC = 2.12093329 + PAW double counting = 1.14584003 -1.18687579 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.04514164 + --------------------------------------------------- + free energy TOTEN = -19.39892459 eV + + energy without entropy = -19.39892459 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4973: real time 0.5003 + HAMIL1: cpu time 3.5528: real time 3.5739 + LRDIAG: cpu time 1.8033: real time 1.8131 + LRDIIS: cpu time 9.4262: real time 9.4787 + LRDIAG: cpu time 1.7450: real time 1.7547 + MIXING: cpu time 0.0165: real time 0.0168 + -------------------------------------------- + LOOP: cpu time 17.9054: real time 18.0072 + + Broyden mixing: + rms(total) = 0.37647E-02 rms(broyden)= 0.37638E-02 + rms(prec ) = 0.40951E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4022 + 2.6161 1.9995 1.3774 0.8441 0.8441 0.7322 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43579082 + -V(xc)+E(xc) XCENC = 2.13474105 + PAW double counting = 1.14680019 -1.18775734 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05131837 + --------------------------------------------------- + free energy TOTEN = -19.39332529 eV + + energy without entropy = -19.39332529 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4771: real time 0.4800 + HAMIL1: cpu time 3.5826: real time 3.6022 + LRDIAG: cpu time 1.7720: real time 1.7808 + LRDIIS: cpu time 10.8989: real time 10.9545 + LRDIAG: cpu time 1.6832: real time 1.6915 + MIXING: cpu time 0.0156: real time 0.0157 + -------------------------------------------- + LOOP: cpu time 19.3163: real time 19.4164 + + Broyden mixing: + rms(total) = 0.14298E-02 rms(broyden)= 0.14291E-02 + rms(prec ) = 0.15596E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3856 + 2.5868 2.2517 1.5222 0.9990 0.7616 0.7889 0.7889 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43588391 + -V(xc)+E(xc) XCENC = 2.13913953 + PAW double counting = 1.14650152 -1.18743578 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05447040 + --------------------------------------------------- + free energy TOTEN = -19.39214905 eV + + energy without entropy = -19.39214905 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4590: real time 0.4616 + HAMIL1: cpu time 3.6375: real time 3.6567 + LRDIAG: cpu time 1.9014: real time 1.9111 + LRDIIS: cpu time 10.2998: real time 10.3518 + LRDIAG: cpu time 1.6697: real time 1.6780 + MIXING: cpu time 0.0154: real time 0.0155 + -------------------------------------------- + LOOP: cpu time 18.6846: real time 18.7803 + + Broyden mixing: + rms(total) = 0.63003E-03 rms(broyden)= 0.62997E-03 + rms(prec ) = 0.69876E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4039 + 2.6385 2.3942 1.6906 1.2479 0.8212 0.8212 0.7291 0.8887 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43605342 + -V(xc)+E(xc) XCENC = 2.14128132 + PAW double counting = 1.14590299 -1.18681653 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05589291 + --------------------------------------------------- + free energy TOTEN = -19.39157854 eV + + energy without entropy = -19.39157854 + + +----------------------------------------- Iteration 2( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4306: real time 0.4330 + HAMIL1: cpu time 3.2126: real time 3.2298 + LRDIAG: cpu time 1.7056: real time 1.7143 + LRDIIS: cpu time 10.6683: real time 10.7224 + LRDIAG: cpu time 1.9684: real time 1.9783 + MIXING: cpu time 0.0146: real time 0.0147 + -------------------------------------------- + LOOP: cpu time 18.7014: real time 18.7979 + + Broyden mixing: + rms(total) = 0.25616E-03 rms(broyden)= 0.25610E-03 + rms(prec ) = 0.28260E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3938 + 2.7839 2.4372 1.8707 1.3488 0.9771 0.8307 0.8307 0.7516 0.7139 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43668724 + -V(xc)+E(xc) XCENC = 2.14316330 + PAW double counting = 1.14570585 -1.18660195 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05658329 + --------------------------------------------------- + free energy TOTEN = -19.39100331 eV + + energy without entropy = -19.39100331 + + +----------------------------------------- Iteration 2( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4508: real time 0.4535 + HAMIL1: cpu time 3.5798: real time 3.5986 + LRDIAG: cpu time 1.7962: real time 1.8053 + LRDIIS: cpu time 10.9123: real time 10.9673 + LRDIAG: cpu time 1.8715: real time 1.8815 + MIXING: cpu time 0.0173: real time 0.0174 + -------------------------------------------- + LOOP: cpu time 19.3067: real time 19.4067 + + Broyden mixing: + rms(total) = 0.73993E-04 rms(broyden)= 0.73977E-04 + rms(prec ) = 0.81592E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3589 + 2.8135 2.3816 1.9574 1.3952 0.9800 0.9800 0.8190 0.8190 0.7687 0.6749 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43705251 + -V(xc)+E(xc) XCENC = 2.14403235 + PAW double counting = 1.14569609 -1.18658755 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05671932 + --------------------------------------------------- + free energy TOTEN = -19.39063094 eV + + energy without entropy = -19.39063094 + + +----------------------------------------- Iteration 2( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4675: real time 0.4704 + HAMIL1: cpu time 3.6273: real time 3.6465 + LRDIAG: cpu time 1.9445: real time 1.9544 + LRDIIS: cpu time 10.5337: real time 10.5864 + LRDIAG: cpu time 1.8018: real time 1.8113 + MIXING: cpu time 0.0177: real time 0.0178 + -------------------------------------------- + LOOP: cpu time 19.1118: real time 19.2103 + + Broyden mixing: + rms(total) = 0.36916E-04 rms(broyden)= 0.36901E-04 + rms(prec ) = 0.41732E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3706 + 2.8582 2.3636 2.1005 1.6035 1.3649 0.9558 0.8281 0.8281 0.7511 0.7511 + 0.6713 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43712397 + -V(xc)+E(xc) XCENC = 2.14416541 + PAW double counting = 1.14573669 -1.18662802 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05678713 + --------------------------------------------------- + free energy TOTEN = -19.39063702 eV + + energy without entropy = -19.39063702 + + +----------------------------------------- Iteration 2( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4400: real time 0.4425 + HAMIL1: cpu time 3.1040: real time 3.1205 + LRDIAG: cpu time 1.8009: real time 1.8103 + LRDIIS: cpu time 10.7669: real time 10.8220 + LRDIAG: cpu time 1.6945: real time 1.7029 + MIXING: cpu time 0.0194: real time 0.0196 + -------------------------------------------- + LOOP: cpu time 18.6240: real time 18.7206 + + Broyden mixing: + rms(total) = 0.21084E-04 rms(broyden)= 0.21077E-04 + rms(prec ) = 0.23447E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3647 + 2.8873 2.3563 2.3563 1.8073 1.4016 0.9181 0.9181 0.8342 0.8342 0.7334 + 0.7334 0.5967 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43715276 + -V(xc)+E(xc) XCENC = 2.14425047 + PAW double counting = 1.14573814 -1.18662884 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05668254 + --------------------------------------------------- + free energy TOTEN = -19.39047552 eV + + energy without entropy = -19.39047552 + + +----------------------------------------- Iteration 2( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4833: real time 0.4862 + HAMIL1: cpu time 3.2832: real time 3.3004 + LRDIAG: cpu time 1.6196: real time 1.6283 + LRDIIS: cpu time 10.4090: real time 10.4626 + LRDIAG: cpu time 1.7349: real time 1.7438 + MIXING: cpu time 0.0176: real time 0.0177 + -------------------------------------------- + LOOP: cpu time 18.1567: real time 18.2520 + + Broyden mixing: + rms(total) = 0.96134E-05 rms(broyden)= 0.96017E-05 + rms(prec ) = 0.11112E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3233 + 2.8913 2.4860 2.2560 1.8934 1.3999 0.9806 0.9806 0.8268 0.8268 0.7281 + 0.7281 0.6925 0.5127 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43715722 + -V(xc)+E(xc) XCENC = 2.14427103 + PAW double counting = 1.14573459 -1.18662551 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05680286 + --------------------------------------------------- + free energy TOTEN = -19.39057997 eV + + energy without entropy = -19.39057997 + + +----------------------------------------- Iteration 2( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4365: real time 0.4389 + HAMIL1: cpu time 2.3108: real time 2.3247 + LRDIAG: cpu time 1.6498: real time 1.6581 + LRDIIS: cpu time 11.1311: real time 11.1881 + LRDIAG: cpu time 1.6819: real time 1.6907 + MIXING: cpu time 0.0214: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 17.9292: real time 18.0239 + + Broyden mixing: + rms(total) = 0.69102E-05 rms(broyden)= 0.68984E-05 + rms(prec ) = 0.75886E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2688 + 2.8949 2.4885 2.2245 1.9486 1.3300 1.0851 0.8292 0.8292 0.8759 0.7536 + 0.7536 0.7357 0.6208 0.3944 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43715351 + -V(xc)+E(xc) XCENC = 2.14426905 + PAW double counting = 1.14573059 -1.18662146 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05670930 + --------------------------------------------------- + free energy TOTEN = -19.39048462 eV + + energy without entropy = -19.39048462 + + +----------------------------------------- Iteration 2( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4512: real time 0.4537 + HAMIL1: cpu time 2.8783: real time 2.8931 + LRDIAG: cpu time 1.9131: real time 1.9235 + LRDIIS: cpu time 11.3928: real time 11.4523 + LRDIAG: cpu time 1.6249: real time 1.6330 + MIXING: cpu time 0.0152: real time 0.0153 + -------------------------------------------- + LOOP: cpu time 18.8845: real time 18.9835 + + Broyden mixing: + rms(total) = 0.56607E-05 rms(broyden)= 0.56466E-05 + rms(prec ) = 0.62835E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2225 + 2.8934 2.4998 2.2324 1.9509 1.3216 1.1416 0.8205 0.8205 0.8690 0.7972 + 0.7972 0.6689 0.6689 0.5914 0.2635 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43715223 + -V(xc)+E(xc) XCENC = 2.14426882 + PAW double counting = 1.14572874 -1.18661919 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05679847 + --------------------------------------------------- + free energy TOTEN = -19.39057233 eV + + energy without entropy = -19.39057233 + + +----------------------------------------- Iteration 2( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.3947: real time 0.3970 + HAMIL1: cpu time 3.1225: real time 3.1390 + LRDIAG: cpu time 1.6550: real time 1.6633 + LRDIIS: cpu time 11.4998: real time 11.5578 + LRDIAG: cpu time 1.7691: real time 1.7783 + MIXING: cpu time 0.0187: real time 0.0188 + -------------------------------------------- + LOOP: cpu time 19.0924: real time 19.1905 + + Broyden mixing: + rms(total) = 0.50120E-05 rms(broyden)= 0.49993E-05 + rms(prec ) = 0.55352E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1791 + 2.8931 2.5137 2.2547 1.9353 1.3707 1.1190 0.8416 0.8416 0.8286 0.8286 + 0.7989 0.6505 0.6505 0.5638 0.5638 0.2119 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43715224 + -V(xc)+E(xc) XCENC = 2.14426871 + PAW double counting = 1.14572744 -1.18661795 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05672986 + --------------------------------------------------- + free energy TOTEN = -19.39050390 eV + + energy without entropy = -19.39050390 + + +----------------------------------------- Iteration 2( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4232: real time 0.4257 + HAMIL1: cpu time 3.6310: real time 3.6502 + LRDIAG: cpu time 1.8174: real time 1.8266 + LRDIIS: cpu time 11.4397: real time 11.5002 + LRDIAG: cpu time 1.7675: real time 1.7766 + MIXING: cpu time 0.0234: real time 0.0235 + -------------------------------------------- + LOOP: cpu time 19.9323: real time 20.0376 + + Broyden mixing: + rms(total) = 0.51247E-05 rms(broyden)= 0.51099E-05 + rms(prec ) = 0.55868E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1339 + 2.8949 2.5107 2.2582 1.9389 1.3614 1.1363 0.8517 0.8517 0.8078 0.8078 + 0.8069 0.6765 0.6765 0.5961 0.5961 0.3426 0.1621 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43715273 + -V(xc)+E(xc) XCENC = 2.14426916 + PAW double counting = 1.14572759 -1.18661822 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05678020 + --------------------------------------------------- + free energy TOTEN = -19.39055440 eV + + energy without entropy = -19.39055440 + + +----------------------------------------- Iteration 2( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4975: real time 0.5004 + HAMIL1: cpu time 3.7432: real time 3.7632 + LRDIAG: cpu time 1.9729: real time 1.9835 + LRDIIS: cpu time 11.3503: real time 11.4079 + LRDIAG: cpu time 1.7425: real time 1.7515 + MIXING: cpu time 0.0224: real time 0.0225 + -------------------------------------------- + LOOP: cpu time 20.1417: real time 20.2465 + + Broyden mixing: + rms(total) = 0.46200E-05 rms(broyden)= 0.46022E-05 + rms(prec ) = 0.50103E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1025 + 2.8972 2.5124 2.2381 1.9563 1.3213 1.1762 0.9225 0.8635 0.8635 0.7947 + 0.7947 0.7623 0.7623 0.6679 0.5098 0.3241 0.3241 0.1537 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43715282 + -V(xc)+E(xc) XCENC = 2.14426939 + PAW double counting = 1.14572698 -1.18661762 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05668419 + --------------------------------------------------- + free energy TOTEN = -19.39045826 eV + + energy without entropy = -19.39045826 + + +----------------------------------------- Iteration 2( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.4486: real time 0.4512 + HAMIL1: cpu time 3.3438: real time 3.3603 + LRDIAG: cpu time 1.7352: real time 1.7443 + LRDIIS: cpu time 12.6652: real time 12.7296 + LRDIAG: cpu time 1.6507: real time 1.6594 + MIXING: cpu time 0.0240: real time 0.0241 + -------------------------------------------- + LOOP: cpu time 20.7610: real time 20.8675 + + Broyden mixing: + rms(total) = 0.47224E-05 rms(broyden)= 0.47075E-05 + rms(prec ) = 0.50716E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0634 + 2.9028 2.5449 2.2860 1.9331 1.3890 1.1303 0.9117 0.9117 0.7846 0.7846 + 0.7911 0.7911 0.7396 0.5913 0.5913 0.3722 0.3044 0.3044 0.1413 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43715260 + -V(xc)+E(xc) XCENC = 2.14426928 + PAW double counting = 1.14572697 -1.18661747 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05676828 + --------------------------------------------------- + free energy TOTEN = -19.39054209 eV + + energy without entropy = -19.39054209 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : -0.000 40.825 0.302 + dielectric tensor component 2 : -0.000 6.943 0.044 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.1051: real time 0.1056 + FORNL : cpu time 2.6764: real time 2.6900 + STRESS: cpu time 7.7388: real time 7.7759 + FORCOR: cpu time 0.2832: real time 0.2848 + OFIELD: cpu time 0.0016: real time 0.0017 + FORLOC: cpu time 0.1019: real time 0.1024 + FORNL : cpu time 2.8371: real time 2.8510 + STRESS: cpu time 8.3012: real time 8.3418 + FORCOR: cpu time 0.3073: real time 0.3091 + OFIELD: cpu time 0.0026: real time 0.0026 + FORNLD: cpu time 8.7468: real time 8.7933 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) + ----------------------------------------------------------------------------- + 1.04923 -0.00005 -0.00014 ( 0.29720 -0.00000 -0.00000) + -0.00010 0.07471 0.31308 ( -0.00000 0.66914 -0.00993) + -0.00029 0.31311 1.73228 ( -0.00000 -0.00993 0.24893) + + PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) + ----------------------------------------------------------------------------- + 0.01352 -0.00000 -0.00000 + -0.00000 0.00096 0.00404 + -0.00000 0.00404 0.02233 + + + POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) + 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drift (improves with k-points): 0.00021 -0.00628 0.00013 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.7309: real time 0.7356 + HAMIL1: cpu time 3.9802: real time 4.1654 + LRDIAG: cpu time 1.8659: real time 1.8829 + LRDIIS: cpu time 5.7974: real time 5.8299 + LRDIAG: cpu time 1.6503: real time 1.6588 + -------------------------------------------- + LOOP: cpu time 14.1519: real time 14.4013 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.48439166 + --------------------------------------------------- + free energy TOTEN = -16.48439166 eV + + energy without entropy = -16.48439166 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4132: real time 0.4157 + HAMIL1: cpu time 2.7363: real time 2.7515 + LRDIAG: cpu time 1.6056: real time 1.6138 + LRDIIS: cpu time 4.7060: real time 4.7301 + LRDIAG: cpu time 1.8151: real time 1.8246 + MIXING: cpu time 0.0131: real time 0.0134 + -------------------------------------------- + LOOP: cpu time 11.9248: real time 11.9885 + + Broyden mixing: + rms(total) = 0.77419E+00 rms(broyden)= 0.77289E+00 + rms(prec ) = 0.94914E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.38798020 + --------------------------------------------------- + free energy TOTEN = -19.38798020 eV + + energy without entropy = -19.38798020 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4186: real time 0.4212 + HAMIL1: cpu time 3.2080: real time 3.2244 + LRDIAG: cpu time 1.8003: real time 1.8106 + LRDIIS: cpu time 9.0122: real time 9.0589 + LRDIAG: cpu time 1.7710: real time 1.7803 + MIXING: cpu time 0.0132: real time 0.0133 + -------------------------------------------- + LOOP: cpu time 16.9866: real time 17.0763 + + Broyden mixing: + rms(total) = 0.44513E+00 rms(broyden)= 0.44486E+00 + rms(prec ) = 0.51583E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8299 + 0.8299 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.54813183 + -V(xc)+E(xc) XCENC = 0.39357502 + PAW double counting = 0.95608077 -0.99221602 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.21991647 + --------------------------------------------------- + free energy TOTEN = -18.41060853 eV + + energy without entropy = -18.41060853 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4599: real time 0.4627 + HAMIL1: cpu time 3.6649: real time 3.6838 + LRDIAG: cpu time 1.8730: real time 1.8829 + LRDIIS: cpu time 7.5734: real time 7.6131 + LRDIAG: cpu time 1.6416: real time 1.6504 + MIXING: cpu time 0.0135: real time 0.0136 + -------------------------------------------- + LOOP: cpu time 16.1080: real time 16.1931 + + Broyden mixing: + rms(total) = 0.22920E+00 rms(broyden)= 0.22919E+00 + rms(prec ) = 0.26409E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3944 + 0.7678 2.0209 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.66646000 + -V(xc)+E(xc) XCENC = 0.74380001 + PAW double counting = 0.71345298 -0.75183251 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.13238106 + --------------------------------------------------- + free energy TOTEN = -18.09342058 eV + + energy without entropy = -18.09342058 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4647: real time 0.4675 + HAMIL1: cpu time 3.6369: real time 3.6571 + LRDIAG: cpu time 1.9187: real time 1.9292 + LRDIIS: cpu time 7.6340: real time 7.6726 + LRDIAG: cpu time 1.8535: real time 1.8633 + MIXING: cpu time 0.0135: real time 0.0136 + -------------------------------------------- + LOOP: cpu time 16.1552: real time 16.2410 + + Broyden mixing: + rms(total) = 0.76104E-01 rms(broyden)= 0.76056E-01 + rms(prec ) = 0.90951E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3144 + 2.2916 0.8257 0.8257 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.32425145 + -V(xc)+E(xc) XCENC = 1.74369224 + PAW double counting = 1.02375422 -1.07820397 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96325138 + --------------------------------------------------- + free energy TOTEN = -17.59826033 eV + + energy without entropy = -17.59826033 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4046: real time 0.4070 + HAMIL1: cpu time 3.0233: real time 3.0398 + LRDIAG: cpu time 1.6670: real time 1.6777 + LRDIIS: cpu time 7.7606: real time 7.8017 + LRDIAG: cpu time 1.8716: real time 1.8819 + MIXING: cpu time 0.0127: real time 0.0127 + -------------------------------------------- + LOOP: cpu time 15.3844: real time 15.4694 + + Broyden mixing: + rms(total) = 0.36142E-01 rms(broyden)= 0.36138E-01 + rms(prec ) = 0.42253E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4018 + 2.5570 1.4555 0.7973 0.7973 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.47014084 + -V(xc)+E(xc) XCENC = 1.96740413 + PAW double counting = 1.12637117 -1.18147389 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.93133189 + --------------------------------------------------- + free energy TOTEN = -17.48917131 eV + + energy without entropy = -17.48917131 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4163: real time 0.4187 + HAMIL1: cpu time 3.2966: real time 3.3138 + LRDIAG: cpu time 2.0209: real time 2.0314 + LRDIIS: cpu time 7.9450: real time 7.9864 + LRDIAG: cpu time 1.5917: real time 1.5998 + MIXING: cpu time 0.0129: real time 0.0130 + -------------------------------------------- + LOOP: cpu time 16.0650: real time 16.1491 + + Broyden mixing: + rms(total) = 0.27353E-01 rms(broyden)= 0.27324E-01 + rms(prec ) = 0.33915E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3742 + 2.5726 1.7678 0.9240 0.9240 0.6827 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.54387481 + -V(xc)+E(xc) XCENC = 2.09634836 + PAW double counting = 1.16450979 -1.21841580 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.93515947 + --------------------------------------------------- + free energy TOTEN = -17.43659193 eV + + energy without entropy = -17.43659193 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4570: real time 0.4597 + HAMIL1: cpu time 3.3439: real time 3.3615 + LRDIAG: cpu time 2.0338: real time 2.0444 + LRDIIS: cpu time 8.5382: real time 8.5833 + LRDIAG: cpu time 1.6079: real time 1.6162 + MIXING: cpu time 0.0145: real time 0.0146 + -------------------------------------------- + LOOP: cpu time 16.8944: real time 16.9839 + + Broyden mixing: + rms(total) = 0.60060E-02 rms(broyden)= 0.59968E-02 + rms(prec ) = 0.68861E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3415 + 2.6341 1.8418 1.0246 0.7214 0.9135 0.9135 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52850972 + -V(xc)+E(xc) XCENC = 2.10763209 + PAW double counting = 1.12262362 -1.17528554 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.95868642 + --------------------------------------------------- + free energy TOTEN = -17.43222598 eV + + energy without entropy = -17.43222598 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4598: real time 0.4625 + HAMIL1: cpu time 3.0945: real time 3.1107 + LRDIAG: cpu time 1.9828: real time 1.9930 + LRDIIS: cpu time 10.2540: real time 10.3092 + LRDIAG: cpu time 1.8628: real time 1.8727 + MIXING: cpu time 0.0124: real time 0.0125 + -------------------------------------------- + LOOP: cpu time 18.2725: real time 18.3706 + + Broyden mixing: + rms(total) = 0.35206E-02 rms(broyden)= 0.35147E-02 + rms(prec ) = 0.41235E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4030 + 2.7156 2.2487 1.5262 0.9232 0.9232 0.7422 0.7422 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52971624 + -V(xc)+E(xc) XCENC = 2.11946009 + PAW double counting = 1.11835657 -1.17119490 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96421307 + --------------------------------------------------- + free energy TOTEN = -17.42730756 eV + + energy without entropy = -17.42730756 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4070: real time 0.4097 + HAMIL1: cpu time 3.3279: real time 3.3471 + LRDIAG: cpu time 1.8848: real time 1.8961 + LRDIIS: cpu time 9.6664: real time 9.7209 + LRDIAG: cpu time 1.6900: real time 1.6988 + MIXING: cpu time 0.0136: real time 0.0137 + -------------------------------------------- + LOOP: cpu time 17.7120: real time 17.8127 + + Broyden mixing: + rms(total) = 0.80168E-03 rms(broyden)= 0.80104E-03 + rms(prec ) = 0.88542E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3498 + 2.6735 2.4253 1.5616 0.9215 0.9215 0.7447 0.7750 0.7750 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53221724 + -V(xc)+E(xc) XCENC = 2.12661921 + PAW double counting = 1.12016382 -1.17309091 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96558567 + --------------------------------------------------- + free energy TOTEN = -17.42411079 eV + + energy without entropy = -17.42411079 + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4020: real time 0.4044 + HAMIL1: cpu time 3.6855: real time 3.7042 + LRDIAG: cpu time 2.1026: real time 2.1142 + LRDIIS: cpu time 10.5673: real time 10.6237 + LRDIAG: cpu time 1.8061: real time 1.8155 + MIXING: cpu time 0.0153: real time 0.0154 + -------------------------------------------- + LOOP: cpu time 19.2076: real time 19.3098 + + Broyden mixing: + rms(total) = 0.56335E-03 rms(broyden)= 0.56308E-03 + rms(prec ) = 0.66098E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3646 + 2.6086 2.6086 1.7267 1.2930 0.9173 0.9173 0.7633 0.7633 0.6835 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53218611 + -V(xc)+E(xc) XCENC = 2.12699467 + PAW double counting = 1.11979544 -1.17269420 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96619181 + --------------------------------------------------- + free energy TOTEN = -17.42428201 eV + + energy without entropy = -17.42428201 + + +----------------------------------------- Iteration 3( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4336: real time 0.4368 + HAMIL1: cpu time 2.9359: real time 2.9513 + LRDIAG: cpu time 1.8966: real time 1.9066 + LRDIIS: cpu time 10.0299: real time 10.0810 + LRDIAG: cpu time 1.7439: real time 1.7528 + MIXING: cpu time 0.0148: real time 0.0149 + -------------------------------------------- + LOOP: cpu time 17.7834: real time 17.8763 + + Broyden mixing: + rms(total) = 0.17220E-03 rms(broyden)= 0.17209E-03 + rms(prec ) = 0.19641E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3827 + 2.8578 2.5498 2.0086 1.4548 0.9202 0.9202 0.9059 0.7408 0.7408 0.7274 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53218033 + -V(xc)+E(xc) XCENC = 2.12741412 + PAW double counting = 1.11931586 -1.17219685 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96641340 + --------------------------------------------------- + free energy TOTEN = -17.42406060 eV + + energy without entropy = -17.42406060 + + +----------------------------------------- Iteration 3( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4339: real time 0.4365 + HAMIL1: cpu time 2.9690: real time 2.9848 + LRDIAG: cpu time 1.7212: real time 1.7299 + LRDIIS: cpu time 10.5849: real time 10.6386 + LRDIAG: cpu time 1.8071: real time 1.8164 + MIXING: cpu time 0.0197: real time 0.0199 + -------------------------------------------- + LOOP: cpu time 18.2351: real time 18.3295 + + Broyden mixing: + rms(total) = 0.50203E-04 rms(broyden)= 0.50057E-04 + rms(prec ) = 0.60048E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3295 + 2.9012 2.4740 2.0524 1.4565 0.9143 0.9143 0.8663 0.8663 0.7622 0.7622 + 0.6551 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53249412 + -V(xc)+E(xc) XCENC = 2.12817399 + PAW double counting = 1.11936334 -1.17224077 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96644625 + --------------------------------------------------- + free energy TOTEN = -17.42364381 eV + + energy without entropy = -17.42364381 + + +----------------------------------------- Iteration 3( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.5071: real time 0.5102 + HAMIL1: cpu time 3.8230: real time 3.8447 + LRDIAG: cpu time 1.7017: real time 1.7104 + LRDIIS: cpu time 10.5869: real time 10.6414 + LRDIAG: cpu time 1.9297: real time 1.9399 + MIXING: cpu time 0.0190: real time 0.0191 + -------------------------------------------- + LOOP: cpu time 19.2686: real time 19.3711 + + Broyden mixing: + rms(total) = 0.22737E-04 rms(broyden)= 0.22717E-04 + rms(prec ) = 0.26927E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3211 + 2.9324 2.4194 2.0670 1.5417 1.1870 0.9192 0.9192 0.9294 0.8120 0.7580 + 0.7580 0.6098 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53256058 + -V(xc)+E(xc) XCENC = 2.12829117 + PAW double counting = 1.11945153 -1.17232973 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96712886 + --------------------------------------------------- + free energy TOTEN = -17.42427646 eV + + energy without entropy = -17.42427646 + + +----------------------------------------- Iteration 3( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4875: real time 0.4905 + HAMIL1: cpu time 3.6723: real time 3.6917 + LRDIAG: cpu time 1.9527: real time 1.9640 + LRDIIS: cpu time 11.1224: real time 11.1795 + LRDIAG: cpu time 1.7399: real time 1.7489 + MIXING: cpu time 0.0176: real time 0.0178 + -------------------------------------------- + LOOP: cpu time 19.6890: real time 19.7929 + + Broyden mixing: + rms(total) = 0.11898E-04 rms(broyden)= 0.11885E-04 + rms(prec ) = 0.13112E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3359 + 2.9381 2.4656 2.1254 1.7366 1.4753 0.9230 0.9230 0.9884 0.9884 0.7486 + 0.7486 0.7392 0.5663 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53258111 + -V(xc)+E(xc) XCENC = 2.12833045 + PAW double counting = 1.11951242 -1.17238923 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96674701 + --------------------------------------------------- + free energy TOTEN = -17.42387448 eV + + energy without entropy = -17.42387448 + + +----------------------------------------- Iteration 3( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4458: real time 0.4485 + HAMIL1: cpu time 3.4051: real time 3.4229 + LRDIAG: cpu time 1.6369: real time 1.6453 + LRDIIS: cpu time 10.1874: real time 10.2398 + LRDIAG: cpu time 1.7673: real time 1.7768 + MIXING: cpu time 0.0191: real time 0.0193 + -------------------------------------------- + LOOP: cpu time 18.1379: real time 18.2328 + + Broyden mixing: + rms(total) = 0.80256E-05 rms(broyden)= 0.80194E-05 + rms(prec ) = 0.95461E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3190 + 2.9308 2.5728 2.2540 1.9613 1.4618 0.9199 0.9199 1.0471 0.8311 0.8311 + 0.7459 0.7459 0.6843 0.5598 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257576 + -V(xc)+E(xc) XCENC = 2.12832449 + PAW double counting = 1.11953035 -1.17240649 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96693534 + --------------------------------------------------- + free energy TOTEN = -17.42406276 eV + + energy without entropy = -17.42406276 + + +----------------------------------------- Iteration 3( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4628: real time 0.4656 + HAMIL1: cpu time 3.2948: real time 3.3113 + LRDIAG: cpu time 1.8200: real time 1.8295 + LRDIIS: cpu time 11.8626: real time 11.9226 + LRDIAG: cpu time 1.6211: real time 1.6294 + MIXING: cpu time 0.0207: real time 0.0208 + -------------------------------------------- + LOOP: cpu time 19.8902: real time 19.9923 + + Broyden mixing: + rms(total) = 0.57340E-05 rms(broyden)= 0.57292E-05 + rms(prec ) = 0.67167E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2772 + 2.9339 2.6005 2.2868 1.9600 1.4859 0.9155 0.9155 1.0636 0.8270 0.8270 + 0.7596 0.7500 0.7500 0.6211 0.4619 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257507 + -V(xc)+E(xc) XCENC = 2.12832219 + PAW double counting = 1.11953808 -1.17241411 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96683810 + --------------------------------------------------- + free energy TOTEN = -17.42396702 eV + + energy without entropy = -17.42396702 + + +----------------------------------------- Iteration 3( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4848: real time 0.4880 + HAMIL1: cpu time 3.6705: real time 3.6927 + LRDIAG: cpu time 2.1328: real time 2.1449 + LRDIIS: cpu time 11.0712: real time 11.1355 + LRDIAG: cpu time 1.8818: real time 1.8924 + MIXING: cpu time 0.0194: real time 0.0195 + -------------------------------------------- + LOOP: cpu time 19.8990: real time 20.0156 + + Broyden mixing: + rms(total) = 0.42671E-05 rms(broyden)= 0.42625E-05 + rms(prec ) = 0.48607E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2339 + 2.9336 2.6240 2.2847 1.9601 1.4909 1.1186 0.9091 0.9091 0.8118 0.8118 + 0.8399 0.7510 0.7510 0.7201 0.5369 0.2896 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257662 + -V(xc)+E(xc) XCENC = 2.12832342 + PAW double counting = 1.11953911 -1.17241525 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96750763 + --------------------------------------------------- + free energy TOTEN = -17.42463697 eV + + energy without entropy = -17.42463697 + + +----------------------------------------- Iteration 3( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4505: real time 0.4532 + HAMIL1: cpu time 3.4089: real time 3.4280 + LRDIAG: cpu time 1.9451: real time 1.9565 + LRDIIS: cpu time 12.1893: real time 12.2568 + LRDIAG: cpu time 1.7559: real time 1.7655 + MIXING: cpu time 0.0228: real time 0.0229 + -------------------------------------------- + LOOP: cpu time 20.5831: real time 20.6980 + + Broyden mixing: + rms(total) = 0.32804E-05 rms(broyden)= 0.32758E-05 + rms(prec ) = 0.36290E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1823 + 2.9328 2.6266 2.2847 1.9723 1.4725 1.1635 0.9018 0.9018 0.8739 0.8739 + 0.7733 0.7733 0.7416 0.6606 0.4568 0.4568 0.2326 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257695 + -V(xc)+E(xc) XCENC = 2.12832339 + PAW double counting = 1.11953918 -1.17241536 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96665503 + --------------------------------------------------- + free energy TOTEN = -17.42378477 eV + + energy without entropy = -17.42378477 + + +----------------------------------------- Iteration 3( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4670: real time 0.4697 + HAMIL1: cpu time 3.5718: real time 3.5903 + LRDIAG: cpu time 2.0827: real time 2.0939 + LRDIIS: cpu time 12.2776: real time 12.3413 + LRDIAG: cpu time 1.9088: real time 1.9184 + MIXING: cpu time 0.0242: real time 0.0243 + -------------------------------------------- + LOOP: cpu time 21.0580: real time 21.1680 + + Broyden mixing: + rms(total) = 0.30485E-05 rms(broyden)= 0.30433E-05 + rms(prec ) = 0.33275E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1468 + 2.9411 2.6156 2.2993 2.0175 1.4356 1.1979 0.9056 0.9056 0.8654 0.8654 + 0.8180 0.7500 0.7500 0.6933 0.5586 0.4219 0.4219 0.1795 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257713 + -V(xc)+E(xc) XCENC = 2.12832351 + PAW double counting = 1.11953845 -1.17241474 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96666536 + --------------------------------------------------- + free energy TOTEN = -17.42379526 eV + + energy without entropy = -17.42379526 + + +----------------------------------------- Iteration 3( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.4688: real time 0.4715 + HAMIL1: cpu time 3.6284: real time 3.6472 + LRDIAG: cpu time 1.9296: real time 1.9403 + LRDIIS: cpu time 11.3716: real time 11.4313 + LRDIAG: cpu time 1.5647: real time 1.5727 + MIXING: cpu time 0.0164: real time 0.0165 + -------------------------------------------- + LOOP: cpu time 19.5614: real time 19.6653 + + Broyden mixing: + rms(total) = 0.23360E-05 rms(broyden)= 0.23291E-05 + rms(prec ) = 0.24991E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1099 + 2.9454 2.6068 2.3076 2.0352 1.4109 1.1824 0.9063 0.9063 0.8890 0.8890 + 0.8286 0.7525 0.7525 0.6986 0.5791 0.4520 0.4520 0.3421 0.1512 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257738 + -V(xc)+E(xc) XCENC = 2.12832398 + PAW double counting = 1.11953809 -1.17241429 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96691624 + --------------------------------------------------- + free energy TOTEN = -17.42404583 eV + + energy without entropy = -17.42404583 + + +----------------------------------------- Iteration 3( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.3886: real time 0.3910 + HAMIL1: cpu time 3.2027: real time 3.2195 + LRDIAG: cpu time 1.7658: real time 1.7746 + LRDIIS: cpu time 9.4796: real time 9.5295 + LRDIAG: cpu time 1.8333: real time 1.8435 + MIXING: cpu time 0.0221: real time 0.0222 + -------------------------------------------- + LOOP: cpu time 17.3360: real time 17.4279 + + Broyden mixing: + rms(total) = 0.22909E-05 rms(broyden)= 0.22843E-05 + rms(prec ) = 0.24617E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0676 + 2.9440 2.6080 2.3014 2.0272 1.4467 1.1082 0.9028 0.9028 0.9005 0.9005 + 0.7726 0.7726 0.7953 0.7178 0.5837 0.4615 0.4615 0.3348 0.2724 0.1371 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257748 + -V(xc)+E(xc) XCENC = 2.12832425 + PAW double counting = 1.11953728 -1.17241343 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96670739 + --------------------------------------------------- + free energy TOTEN = -17.42383678 eV + + energy without entropy = -17.42383678 + + +----------------------------------------- Iteration 3( 23) --------------------------------------- + + + POT+DIJ: cpu time 0.4095: real time 0.4120 + HAMIL1: cpu time 3.1328: real time 3.1488 + LRDIAG: cpu time 1.7656: real time 1.7747 + LRDIIS: cpu time 10.8821: real time 10.9377 + LRDIAG: cpu time 1.9270: real time 1.9363 + MIXING: cpu time 0.0264: real time 0.0266 + -------------------------------------------- + LOOP: cpu time 18.8659: real time 18.9638 + + Broyden mixing: + rms(total) = 0.23492E-05 rms(broyden)= 0.23431E-05 + rms(prec ) = 0.25166E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0338 + 2.9451 2.6094 2.3040 2.0326 1.3977 1.1844 0.9110 0.9110 0.9522 0.9522 + 0.7803 0.7803 0.7410 0.7410 0.5875 0.4804 0.4804 0.2854 0.2854 0.2279 + 0.1205 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257753 + -V(xc)+E(xc) XCENC = 2.12832426 + PAW double counting = 1.11953712 -1.17241339 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96675543 + --------------------------------------------------- + free energy TOTEN = -17.42388497 eV + + energy without entropy = -17.42388497 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : -0.000 0.302 36.886 + dielectric tensor component 3 : -0.000 0.044 6.369 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.0982: real time 0.0987 + FORNL : cpu time 2.2011: real time 2.2121 + STRESS: cpu time 7.2289: real time 7.2642 + FORCOR: cpu time 0.2915: real time 0.2932 + OFIELD: cpu time 0.0020: real time 0.0020 + FORLOC: cpu time 0.1016: real time 0.1021 + FORNL : 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0.00342 -5.53316 -0.03531 + 3 0.00273 -0.00378 -2.88014 + ion 97 + 1 -1.12630 0.00383 -0.00318 + 2 -0.00493 -5.52846 -0.02906 + 3 0.00233 -0.00133 -2.90532 + ion 98 + 1 -1.12424 -0.00859 -0.00215 + 2 -0.00045 -5.55511 -0.00538 + 3 -0.00031 0.00620 -2.88815 + ion 99 + 1 -1.11976 0.00446 0.00299 + 2 -0.00340 -5.53324 -0.03531 + 3 -0.00277 -0.00385 -2.88021 + ion 100 + 1 -5.53547 0.00154 -0.00251 + 2 -0.00611 -1.12799 -0.00340 + 3 -0.02088 0.00016 -2.88774 + ion 101 + 1 -5.53529 -0.00409 0.00153 + 2 -0.01038 -1.12573 -0.00136 + 3 -0.00000 -0.00434 -2.89118 + ion 102 + 1 -5.53629 0.00089 0.00407 + 2 -0.01589 -1.11574 -0.00783 + 3 0.02068 -0.00197 -2.90537 + ion 103 + 1 -5.61622 -0.00002 -0.00000 + 2 0.00005 -1.11393 -0.03042 + 3 0.00003 -0.01664 -2.90168 + ion 104 + 1 -5.58295 0.00003 -0.00003 + 2 0.00006 -1.10987 -0.12669 + 3 -0.00003 -0.18261 -2.78750 + ion 105 + 1 -5.45124 -0.00001 0.00004 + 2 -0.00001 -1.12197 -0.05475 + 3 -0.00000 -0.02002 -2.89703 + ion 106 + 1 -5.53546 -0.00150 0.00260 + 2 0.00622 -1.12800 -0.00340 + 3 0.02090 0.00018 -2.88775 + ion 107 + 1 -5.53534 0.00410 -0.00146 + 2 0.01047 -1.12573 -0.00145 + 3 0.00006 -0.00440 -2.89118 + ion 108 + 1 -5.53618 -0.00086 -0.00405 + 2 0.01597 -1.11571 -0.00783 + 3 -0.02067 -0.00196 -2.90534 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 2394.1013: real time 2430.5230 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 266724. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19555. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 2405.101 + User time (sec): 2331.092 + System time (sec): 74.010 + Elapsed time (sec): 2450.269 + + Maximum memory used (kb): 1087688. + Average memory used (kb): N/A + + Minor page faults: 983501 + Major page faults: 13 + Voluntary context switches: 104448 diff --git a/test/data/TiO2/Ti5_m0.1x_OUTCAR b/test/data/TiO2/Ti5_m0.1x_OUTCAR new file mode 100644 index 0000000..61de491 --- /dev/null +++ b/test/data/TiO2/Ti5_m0.1x_OUTCAR @@ -0,0 +1,8916 @@ + vasp.6.3.0 20Jan22 (build Mar 29 2022 16:24:06) complex + + executed on Bridges2 date 2023.01.10 17:20:13 + running on 32 total cores + distrk: each k-point on 4 cores, 8 groups + distr: one band on NCORE= 1 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ICHARG = 2 + LWAVE = .FALSE. + LCHARG = .FALSE. + LVTOT = .FALSE. + NCORE = 1 + KPAR = 8 + EDIFF = 1E-7 + NELM = 80 + PREC = Normal + LREAL = Auto + NELMIN = 4 + ENCUT = 400.0 eV + ISPIN = 1 + ISMEAR = 0 + SIGMA = 0.10 + NSW = 0 + LEPSILON = .TRUE. + LPEAD = .TRUE. + ISYM = 0 + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| For optimal performance we recommend to set | +| NCORE = 2 up to number-of-cores-per-socket | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient on modern | +| multi-core architectures or massively parallel machines. Do your | +| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | +| Unfortunately you need to use the default for GW and RPA | +| calculations (for HF NCORE is supported but not extensively tested | +| yet). | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + VRHFIN =Ti: d3 s1 + LEXCH = PE + EATOM = 1042.5995 eV, 76.6289 Ry + + TITEL = PAW_PBE Ti_pv 07Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 47.880; ZVAL = 10.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 222.335; ENMIN = 166.751 eV + RCLOC = 1.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 482.848 + DEXC = 0.000 + RMAX = 2.564 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.538 radius for radial grids + RDEPT = 1.952 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -4865.3608 2.0000 + 2 0 0.50 -533.1368 2.0000 + 2 1 1.50 -440.5031 6.0000 + 3 0 0.50 -59.3186 2.0000 + 3 1 1.50 -35.7012 6.0000 + 3 2 2.50 -1.9157 3.0000 + 4 0 0.50 -3.7291 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -35.7012140 23 2.300 + 1 -1.3605826 23 2.300 + 2 -1.9156996 23 2.500 + 2 -0.4063033 23 2.500 + 0 -3.7290856 23 2.500 + 0 20.4087390 23 2.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.51 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 10.129 4.216 0.12E-04 0.72E-04 0.60E-07 + 1 9 10.129 5.422 0.84E-04 0.21E-03 0.15E-06 + 2 8 10.129 72.084 0.33E-03 0.35E-04 0.17E-06 + 2 8 10.129 65.965 0.33E-03 0.37E-04 0.17E-06 + 0 9 10.129 41.531 0.17E-03 0.19E-03 0.81E-07 + 0 9 10.129 16.290 0.12E-03 0.14E-03 0.64E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 24.76 + optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry + Optimized for a Real-space Cutoff 1.38 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 + 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 + 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 + 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 + PAW_PBE Ti_pv 07Sep2000 : + energy of atom 1 EATOM=-1042.5995 + kinetic energy error for atom= 0.0037 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 2 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + + + POSCAR: Ti4 O8 + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.167 0.167 0.500- 56 1.94 55 1.94 40 1.94 37 1.94 100 2.00 46 2.00 31 3.06 28 3.06 + 11 3.06 10 3.06 + 2 0.167 0.500 0.500- 56 1.94 41 1.94 38 1.94 57 1.94 101 2.00 47 2.00 11 3.06 32 3.06 + 29 3.06 12 3.06 + 3 0.167 0.833 0.500- 57 1.94 42 1.94 39 1.94 55 1.94 102 2.00 48 2.00 12 3.06 33 3.06 + 30 3.06 10 3.06 + 4 0.500 0.167 0.500- 40 1.94 59 1.94 58 1.94 43 1.94 103 2.00 49 2.00 31 3.06 14 3.06 + 13 3.06 34 3.06 + 5 0.491 0.500 0.500- 41 1.84 59 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cell + + volume of cell : 1243.1447 + + direct lattice vectors reciprocal lattice vectors + 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 0.000000000 + 0.000000000 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 + 0.000000000 0.000000000 9.604574204 0.000000000 0.000000000 0.104117057 + + length of vectors + 11.376843452 11.376843452 9.604574204 0.087897843 0.087897843 0.104117057 + + position of ions in fractional coordinates (direct lattice) + 0.166666672 0.166666672 0.500000000 + 0.166666672 0.500000000 0.500000000 + 0.166666672 0.833333313 0.500000000 + 0.500000000 0.166666672 0.500000000 + 0.491210216 0.500000000 0.500000000 + 0.500000000 0.833333313 0.500000000 + 0.833333313 0.166666672 0.500000000 + 0.833333313 0.500000000 0.500000000 + 0.833333313 0.833333313 0.500000000 + 0.166666672 0.000000000 0.750000000 + 0.166666672 0.333333343 0.750000000 + 0.166666672 0.666666687 0.750000000 + 0.500000000 0.000000000 0.750000000 + 0.500000000 0.333333343 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0.000000000 0.000000000 0.052058529 0.000000000 0.000000000 0.500000000 + + Length of vectors + 0.043948922 0.043948922 0.052058529 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.500000000 0.500000000 0.500000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + -0.250000 -0.250000 0.250000 2.000000 + 0.250000 -0.250000 0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.021974 0.021974 0.026029 2.000000 + -0.021974 0.021974 0.026029 2.000000 + -0.021974 -0.021974 0.026029 2.000000 + 0.021974 -0.021974 0.026029 2.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 8 k-points in 1st BZ + the following 8 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.250000 0.250000 0.250000 0.12500000 1 t-inv F + -0.250000 0.250000 0.250000 0.12500000 2 t-inv F + -0.250000 -0.250000 0.250000 0.12500000 3 t-inv F + 0.250000 -0.250000 0.250000 0.12500000 4 t-inv F + -0.250000 -0.250000 -0.250000 0.12500000 1 t-inv T + 0.250000 -0.250000 -0.250000 0.12500000 2 t-inv T + 0.250000 0.250000 -0.250000 0.12500000 3 t-inv T + -0.250000 0.250000 -0.250000 0.12500000 4 t-inv T + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 476 + number of dos NEDOS = 301 number of ions NIONS = 108 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 150528 + max r-space proj IRMAX = 1791 max aug-charges IRDMAX= 4900 + dimension x,y,z NGX = 56 NGY = 56 NGZ = 48 + dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 96 + support grid NGXF= 112 NGYF= 112 NGZF= 96 + ions per type = 36 72 + NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.31 a.u. + NGXF,Y,Z is equivalent to a cutoff of 16.37, 16.37, 16.62 a.u. + + SYSTEM = unknown system + POSCAR = Ti4 O8 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.55 18.55 15.66*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 80; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00050 -0.00050 + Ionic relaxation + EDIFFG = 0.1E-05 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.296E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 47.88 16.00 + Ionic Valenz + ZVAL = 10.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 792.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.53E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 11.51 77.68 + Fermi-wavevector in a.u.,A,eV,Ry = 1.408670 2.662001 26.998745 1.984352 + Thomas-Fermi vector in A = 2.530804 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= T determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + PEAD related settings: + LPEAD = T switch on PEAD + IPEAD = 4 finite difference order for dpsi/dk + LCALCPOL = F calculate macroscopic polarization + LCALCEPS = F calculate dielectric tensor + EFIELD_PEAD= 0.0000 0.0000 0.0000 + SKIP_EDOTP = F + LRPA = F + SKIP_SCF = F + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 80 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 1243.14 + direct lattice vectors reciprocal lattice vectors + 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 0.000000000 + 0.000000000 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 + 0.000000000 0.000000000 9.604574204 0.000000000 0.000000000 0.104117057 + + length of vectors + 11.376843452 11.376843452 9.604574204 0.087897843 0.087897843 0.104117057 + + + + k-points in units of 2pi/SCALE and weight: K-Points + 0.02197446 0.02197446 0.02602926 0.250 + -0.02197446 0.02197446 0.02602926 0.250 + -0.02197446 -0.02197446 0.02602926 0.250 + 0.02197446 -0.02197446 0.02602926 0.250 + + k-points in reciprocal lattice and weights: K-Points + 0.25000000 0.25000000 0.25000000 0.250 + -0.25000000 0.25000000 0.25000000 0.250 + -0.25000000 -0.25000000 0.25000000 0.250 + 0.25000000 -0.25000000 0.25000000 0.250 + + position of ions in fractional coordinates (direct lattice) + 0.16666667 0.16666667 0.50000000 + 0.16666667 0.50000000 0.50000000 + 0.16666667 0.83333331 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0.20789860 + 0.66666669 0.33333334 0.20789860 + 0.66666669 0.66666669 0.20789860 + 0.00000000 0.16666667 0.04210141 + 0.00000000 0.50000000 0.04210141 + 0.00000000 0.83333331 0.04210141 + 0.33333334 0.16666667 0.04210141 + 0.33333334 0.50000000 0.04210141 + 0.33333334 0.83333331 0.04210141 + 0.66666669 0.16666667 0.04210141 + 0.66666669 0.50000000 0.04210141 + 0.66666669 0.83333331 0.04210141 + 0.16666667 0.16666667 0.29210141 + 0.16666667 0.50000000 0.29210141 + 0.16666667 0.83333331 0.29210141 + 0.50000000 0.16666667 0.29210141 + 0.50000000 0.50000000 0.29210141 + 0.50000000 0.83333331 0.29210141 + 0.83333331 0.16666667 0.29210141 + 0.83333331 0.50000000 0.29210141 + 0.83333331 0.83333331 0.29210141 + + position of ions in cartesian coordinates (Angst): + 1.89614063 1.89614063 4.80228710 + 1.89614063 5.68842173 4.80228710 + 1.89614063 9.48070265 4.80228710 + 5.68842173 1.89614063 4.80228710 + 5.58842173 5.68842173 4.80228710 + 5.68842173 9.48070265 4.80228710 + 9.48070265 1.89614063 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plane-waves: 22590 + maximum index in each direction: + IXMAX= 18 IYMAX= 18 IZMAX= 15 + IXMIN= -18 IYMIN= -18 IZMIN= -15 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 266717. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19548. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + INWAV: cpu time 0.0000: real time 0.0002 + Broyden mixing: mesh for mixing (old mesh) + NGX = 37 NGY = 37 NGZ = 31 + (NGX =112 NGY =112 NGZ = 96) + gives a total of 42439 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 792.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1743 + Maximum index for augmentation-charges 1189 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.165 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.3161: real time 0.3177 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.2226: real time 0.2246 + SETDIJ: cpu time 0.0110: real time 0.0111 + EDDAV: cpu time 14.4372: real time 14.5387 + DOS: cpu time 0.0036: real time 0.0036 + -------------------------------------------- + LOOP: cpu time 14.6743: real time 14.7781 + + eigenvalue-minimisations : 3824 + total energy-change (2. order) : 0.1155987E+05 (-0.3305632E+05) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18841.62124407 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446898 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.14043098 + eigenvalues EBANDS = 3589.44620492 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 11559.87247405 eV + + energy without entropy = 11560.01290503 energy(sigma->0) = 11559.94268954 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 14.4688: real time 14.5732 + DOS: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 14.4698: real time 14.5742 + + eigenvalue-minimisations : 3808 + total energy-change (2. order) :-0.9986872E+04 (-0.9556404E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18841.62124407 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446898 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.29248352 + eigenvalues EBANDS = -6397.27401374 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 1573.00020286 eV + + energy without entropy = 1573.29268637 energy(sigma->0) = 1573.14644462 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 16.2721: real time 16.3913 + DOS: cpu time 0.0026: real time 0.0026 + -------------------------------------------- + LOOP: cpu time 16.2747: real time 16.3939 + + eigenvalue-minimisations : 4440 + total energy-change (2. order) :-0.2644079E+04 (-0.2570440E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18841.62124407 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446898 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9041.64559117 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1071.07889106 eV + + energy without entropy = -1071.07889106 energy(sigma->0) = -1071.07889106 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 18.2220: real time 18.3539 + DOS: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 18.2229: real time 18.3549 + + eigenvalue-minimisations : 5040 + total energy-change (2. order) :-0.2024404E+03 (-0.2014069E+03) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18841.62124407 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446898 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9244.08602816 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1273.51932804 eV + + energy without entropy = -1273.51932804 energy(sigma->0) = -1273.51932804 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 18.1984: real time 18.3275 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 0.2425: real time 0.2475 + MIXING: cpu time 0.0122: real time 0.0124 + -------------------------------------------- + LOOP: cpu time 18.4541: real time 18.5884 + + eigenvalue-minimisations : 5008 + total energy-change (2. order) :-0.5102692E+01 (-0.5091685E+01) + number of electron 792.0003053 magnetization + augmentation part 202.2468481 magnetization + + Broyden mixing: + rms(total) = 0.17247E+02 rms(broyden)= 0.17246E+02 + rms(prec ) = 0.19183E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18841.62124407 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446898 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9249.18872017 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1278.62202005 eV + + energy without entropy = -1278.62202005 energy(sigma->0) = -1278.62202005 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.2139: real time 0.2156 + SETDIJ: cpu time 0.0120: real time 0.0121 + EDDAV: cpu time 17.9279: real time 18.0557 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2360: real time 0.2395 + MIXING: cpu time 0.0121: real time 0.0122 + -------------------------------------------- + LOOP: cpu time 18.4026: real time 18.5358 + + eigenvalue-minimisations : 4976 + total energy-change (2. order) : 0.3023594E+03 (-0.1974325E+03) + number of electron 792.0002460 magnetization + augmentation part 214.1196286 magnetization + + Broyden mixing: + rms(total) = 0.53091E+01 rms(broyden)= 0.53041E+01 + rms(prec ) = 0.58354E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9656 + 0.9656 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -19066.41001520 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3337.87594524 + PAW double counting = 68261.62628672 -68493.95774532 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8647.42010113 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -976.26264511 eV + + energy without entropy = -976.26264511 energy(sigma->0) = -976.26264511 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.2108: real time 0.2130 + SETDIJ: cpu time 0.0093: real time 0.0094 + EDDAV: cpu time 19.0606: real time 19.1972 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2389: real time 0.2414 + MIXING: cpu time 0.0124: real time 0.0125 + -------------------------------------------- + LOOP: cpu time 19.5325: real time 19.6739 + + eigenvalue-minimisations : 5328 + total energy-change (2. order) : 0.4258159E+01 (-0.2858867E+02) + number of electron 792.0002651 magnetization + augmentation part 207.3419717 magnetization + + Broyden mixing: + rms(total) = 0.45930E+01 rms(broyden)= 0.45927E+01 + rms(prec ) = 0.47850E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8457 + 0.7381 2.9534 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18909.66558282 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3318.68056476 + PAW double counting = 75269.89670664 -75513.24887882 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8769.69028066 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -972.00448631 eV + + energy without entropy = -972.00448631 energy(sigma->0) = -972.00448631 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.2093: real time 0.2114 + SETDIJ: cpu time 0.0121: real time 0.0121 + EDDAV: cpu time 18.0449: real time 18.1712 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2369: real time 0.2395 + MIXING: cpu time 0.0129: real time 0.0130 + -------------------------------------------- + LOOP: cpu time 18.5167: real time 18.6478 + + eigenvalue-minimisations : 5016 + total energy-change (2. order) :-0.8094856E-01 (-0.1098732E+02) + number of electron 792.0002585 magnetization + augmentation part 215.5629332 magnetization + + Broyden mixing: + rms(total) = 0.33627E+01 rms(broyden)= 0.33625E+01 + rms(prec ) = 0.36592E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2328 + 2.1640 0.9333 0.6012 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18532.27552327 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3303.86254228 + PAW double counting = 93892.56581996 -94208.15556538 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9060.10569305 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -972.08543487 eV + + energy without entropy = -972.08543487 energy(sigma->0) = -972.08543487 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.2027: real time 0.2050 + SETDIJ: cpu time 0.0169: real time 0.0169 + EDDAV: cpu time 18.4107: real time 18.5413 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2374: real time 0.2401 + MIXING: cpu time 0.0135: real time 0.0136 + -------------------------------------------- + LOOP: cpu time 18.8817: real time 19.0174 + + eigenvalue-minimisations : 5120 + total energy-change (2. order) : 0.5533462E+01 (-0.3461099E+01) + number of electron 792.0002633 magnetization + augmentation part 211.4490846 magnetization + + Broyden mixing: + rms(total) = 0.24470E+00 rms(broyden)= 0.24394E+00 + rms(prec ) = 0.26959E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2525 + 2.2156 1.0856 1.0856 0.6233 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18678.16738753 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3308.82185183 + PAW double counting = 88574.77650557 -88870.99444861 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8933.01147901 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.55197316 eV + + energy without entropy = -966.55197316 energy(sigma->0) = -966.55197316 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.2166: real time 0.2187 + SETDIJ: cpu time 0.0083: real time 0.0084 + EDDAV: cpu time 18.8177: real time 18.9482 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2393: real time 0.2422 + MIXING: cpu time 0.0135: real time 0.0136 + -------------------------------------------- + LOOP: cpu time 19.2960: real time 19.4318 + + eigenvalue-minimisations : 5256 + total energy-change (2. order) :-0.6085096E-01 (-0.9939290E-01) + number of electron 792.0002623 magnetization + augmentation part 211.5886712 magnetization + + Broyden mixing: + rms(total) = 0.24790E+00 rms(broyden)= 0.24787E+00 + rms(prec ) = 0.27543E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3279 + 2.5229 1.8353 1.0233 0.6910 0.5669 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18712.81395478 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3311.41474029 + PAW double counting = 88946.17015035 -89246.41419435 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8896.99255022 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.61282412 eV + + energy without entropy = -966.61282412 energy(sigma->0) = -966.61282412 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.2054: real time 0.2069 + SETDIJ: cpu time 0.0206: real time 0.0207 + EDDAV: cpu time 16.7831: real time 16.9006 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2341: real time 0.2354 + MIXING: cpu time 0.0155: real time 0.0156 + -------------------------------------------- + LOOP: cpu time 17.2592: real time 17.3798 + + eigenvalue-minimisations : 4584 + total energy-change (2. order) :-0.7634183E-02 (-0.1511757E-01) + number of electron 792.0002620 magnetization + augmentation part 211.4198727 magnetization + + Broyden mixing: + rms(total) = 0.14816E+00 rms(broyden)= 0.14816E+00 + rms(prec ) = 0.17957E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2841 + 2.5305 1.7976 1.0878 1.0878 0.6247 0.5765 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18741.16631524 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3313.18102902 + PAW double counting = 89222.17440453 -89524.91375870 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8867.91880251 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.62045831 eV + + energy without entropy = -966.62045831 energy(sigma->0) = -966.62045831 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.2038: real time 0.2054 + SETDIJ: cpu time 0.0158: real time 0.0159 + EDDAV: cpu time 19.1515: real time 19.2889 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2359: real time 0.2371 + MIXING: cpu time 0.0144: real time 0.0145 + -------------------------------------------- + LOOP: cpu time 19.6219: real time 19.7623 + + eigenvalue-minimisations : 5288 + total energy-change (2. order) : 0.2418807E-01 (-0.2781935E-01) + number of electron 792.0002627 magnetization + augmentation part 211.1785027 magnetization + + Broyden mixing: + rms(total) = 0.54680E-01 rms(broyden)= 0.54597E-01 + rms(prec ) = 0.63070E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2470 + 2.5773 1.6369 1.6369 0.9956 0.6848 0.5988 0.5988 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18738.17659425 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.65226624 + PAW double counting = 89229.15497301 -89530.96204330 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.28785653 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59627024 eV + + energy without entropy = -966.59627024 energy(sigma->0) = -966.59627024 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.2036: real time 0.2057 + SETDIJ: cpu time 0.0161: real time 0.0161 + EDDAV: cpu time 18.8527: real time 18.9829 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2365: real time 0.2385 + MIXING: cpu time 0.0143: real time 0.0144 + -------------------------------------------- + LOOP: cpu time 19.3237: real time 19.4582 + + eigenvalue-minimisations : 5280 + total energy-change (2. order) : 0.8784106E-03 (-0.1409719E-02) + number of electron 792.0002626 magnetization + augmentation part 211.2263294 magnetization + + Broyden mixing: + rms(total) = 0.22995E-01 rms(broyden)= 0.22989E-01 + rms(prec ) = 0.27847E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2149 + 2.5551 1.7131 1.7131 1.0154 0.7603 0.7603 0.6126 0.5891 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18737.76870168 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.66224252 + PAW double counting = 89264.60491798 -89566.38414024 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.73269499 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59539183 eV + + energy without entropy = -966.59539183 energy(sigma->0) = -966.59539183 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.2063: real time 0.2080 + SETDIJ: cpu time 0.0128: real time 0.0128 + EDDAV: cpu time 18.9976: real time 19.1322 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2357: real time 0.2370 + MIXING: cpu time 0.0157: real time 0.0159 + -------------------------------------------- + LOOP: cpu time 19.4687: real time 19.6065 + + eigenvalue-minimisations : 5312 + total energy-change (2. order) : 0.7106576E-04 (-0.1130593E-03) + number of electron 792.0002626 magnetization + augmentation part 211.2196183 magnetization + + Broyden mixing: + rms(total) = 0.19106E-01 rms(broyden)= 0.19105E-01 + rms(prec ) = 0.22623E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2534 + 2.5089 2.0138 2.0138 1.0196 0.9634 0.9634 0.6573 0.5704 0.5704 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18739.18933882 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.74106658 + PAW double counting = 89240.91612239 -89542.57364699 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8870.51250850 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59532076 eV + + energy without entropy = -966.59532076 energy(sigma->0) = -966.59532076 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.2105: real time 0.2128 + SETDIJ: cpu time 0.0108: real time 0.0109 + EDDAV: cpu time 19.0631: real time 19.1944 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2374: real time 0.2388 + MIXING: cpu time 0.0157: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 19.5381: real time 19.6733 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) : 0.7157476E-04 (-0.1516778E-03) + number of electron 792.0002625 magnetization + augmentation part 211.2315864 magnetization + + Broyden mixing: + rms(total) = 0.82797E-02 rms(broyden)= 0.82757E-02 + rms(prec ) = 0.99647E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2371 + 2.6607 2.3719 2.0426 0.9380 0.9380 0.8378 0.8378 0.6040 0.5702 0.5702 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18740.27819582 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.80778416 + PAW double counting = 89227.60865992 -89529.12168853 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.63479351 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59524919 eV + + energy without entropy = -966.59524919 energy(sigma->0) = -966.59524919 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.2043: real time 0.2063 + SETDIJ: cpu time 0.0185: real time 0.0191 + EDDAV: cpu time 18.7028: real time 18.8327 + DOS: cpu time 0.0010: real time 0.0011 + CHARGE: cpu time 0.2360: real time 0.2375 + MIXING: cpu time 0.0162: real time 0.0163 + -------------------------------------------- + LOOP: cpu time 19.1788: real time 19.3131 + + eigenvalue-minimisations : 5240 + total energy-change (2. order) : 0.3966798E-04 (-0.7061692E-04) + number of electron 792.0002625 magnetization + augmentation part 211.2441908 magnetization + + Broyden mixing: + rms(total) = 0.47310E-02 rms(broyden)= 0.47274E-02 + rms(prec ) = 0.54613E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2289 + 2.7716 2.4424 1.8473 0.9063 0.9063 1.0410 1.0410 0.7931 0.6200 0.6200 + 0.5286 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18740.63307013 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.83923304 + PAW double counting = 89230.28579052 -89531.78405016 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.32609739 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59520952 eV + + energy without entropy = -966.59520952 energy(sigma->0) = -966.59520952 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.2045: real time 0.2065 + SETDIJ: cpu time 0.0203: real time 0.0213 + EDDAV: cpu time 18.9177: real time 19.0513 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 0.2381: real time 0.2400 + MIXING: cpu time 0.0163: real time 0.0164 + -------------------------------------------- + LOOP: cpu time 19.3979: real time 19.5366 + + eigenvalue-minimisations : 5296 + total energy-change (2. order) : 0.2007873E-05 (-0.1893154E-04) + number of electron 792.0002625 magnetization + augmentation part 211.2411441 magnetization + + Broyden mixing: + rms(total) = 0.21280E-02 rms(broyden)= 0.21252E-02 + rms(prec ) = 0.26254E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1799 + 2.8663 2.3774 1.9003 1.0846 1.0846 0.8914 0.8914 0.6661 0.6661 0.6190 + 0.5559 0.5559 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18740.90370315 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.85278070 + PAW double counting = 89227.07662442 -89528.58167628 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.06221779 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59520751 eV + + energy without entropy = -966.59520751 energy(sigma->0) = -966.59520751 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 0.2150: real time 0.2174 + SETDIJ: cpu time 0.0088: real time 0.0090 + EDDAV: cpu time 18.7556: real time 18.8858 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 0.2338: real time 0.2351 + MIXING: cpu time 0.0166: real time 0.0167 + -------------------------------------------- + LOOP: cpu time 19.2307: real time 19.3651 + + eigenvalue-minimisations : 5240 + total energy-change (2. order) :-0.3684574E-05 (-0.2138547E-05) + number of electron 792.0002625 magnetization + augmentation part 211.2425562 magnetization + + Broyden mixing: + rms(total) = 0.26009E-02 rms(broyden)= 0.26008E-02 + rms(prec ) = 0.31006E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1876 + 2.9322 2.3431 1.8773 1.4009 0.8472 0.8472 1.0436 0.9067 0.9067 0.6555 + 0.5900 0.5900 0.4981 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276389 + -Hartree energ DENC = -18740.86772418 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.85041344 + PAW double counting = 89228.83007867 -89530.34199483 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.08896889 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59521120 eV + + energy without entropy = -966.59521120 energy(sigma->0) = -966.59521120 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 0.2026: real time 0.2048 + SETDIJ: cpu time 0.0177: real time 0.0178 + EDDAV: cpu time 19.0821: real time 19.2083 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 0.2358: real time 0.2370 + MIXING: cpu time 0.0174: real time 0.0176 + -------------------------------------------- + LOOP: cpu time 19.5566: real time 19.6864 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) : 0.4274028E-05 (-0.2356538E-05) + number of electron 792.0002625 magnetization + augmentation part 211.2405754 magnetization + + Broyden mixing: + rms(total) = 0.11792E-02 rms(broyden)= 0.11788E-02 + rms(prec ) = 0.13850E-02 + weight for this iteration 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9.48070 9.48070 2.80551 0.011133 -0.001164 -0.003950 + ----------------------------------------------------------------------------------- + total drift: -0.000116 0.000005 0.000024 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -966.59520543 eV + + energy without entropy= -966.59520543 energy(sigma->0) = -966.59520543 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.2125: real time 0.2139 + + +-------------------------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| Linear response in principle supports LREAL = Auto (or | +| LREAL=.TRUE.). However, in some cases we have found that the | +| real-space projection is not sufficiently accurate. | +| I strongly recommend that you switch it off by setting | +| LREAL=.FALSE. | +| | + ----------------------------------------------------------------------------- + + Linear response reoptimize wavefunctions + Linear response to external field (no local field effect), progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.4514: real time 0.4554 + HAMIL1: cpu time 8.5798: real time 13.8172 + LRDIAG: cpu time 1.9232: real time 2.2532 + LRDIIS: cpu time 4.8380: real time 4.8678 + LRDIAG: cpu time 1.4451: real time 1.4537 + -------------------------------------------- + LOOP: cpu time 17.3081: real time 22.9191 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.77684071 + --------------------------------------------------- + free energy TOTEN = -16.77684071 eV + + energy without entropy = -16.77684071 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4445: real time 0.4484 + HAMIL1: cpu time 2.6188: real time 2.9880 + LRDIAG: cpu time 1.4496: real time 1.4582 + LRDIIS: cpu time 4.0766: real time 4.1014 + LRDIAG: cpu time 1.4548: real time 1.4629 + -------------------------------------------- + LOOP: cpu time 10.1209: real time 10.5364 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.55167717 + --------------------------------------------------- + free energy TOTEN = -20.55167717 eV + + energy without entropy = -20.55167717 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4422: real time 0.4450 + HAMIL1: cpu time 2.6310: real time 2.6462 + LRDIAG: cpu time 1.4622: real time 1.4708 + LRDIIS: cpu time 4.3580: real time 4.3841 + LRDIAG: cpu time 1.4076: real time 1.4159 + -------------------------------------------- + LOOP: cpu time 10.3915: real time 10.4533 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.96391418 + --------------------------------------------------- + free energy TOTEN = -20.96391418 eV + + energy without entropy = -20.96391418 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4497: real time 0.4526 + HAMIL1: cpu time 2.6390: real time 2.6545 + LRDIAG: cpu time 1.4921: real time 1.5011 + LRDIIS: cpu time 4.9341: real time 4.9624 + LRDIAG: cpu time 1.4082: real time 1.4167 + -------------------------------------------- + LOOP: cpu time 11.0203: real time 11.0854 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98471504 + --------------------------------------------------- + free energy TOTEN = -20.98471504 eV + + energy without entropy = -20.98471504 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4411: real time 0.4439 + HAMIL1: cpu time 2.6443: real time 2.6595 + LRDIAG: cpu time 1.4928: real time 1.5015 + LRDIIS: cpu time 5.2067: real time 5.2360 + LRDIAG: cpu time 1.4483: real time 1.4564 + -------------------------------------------- + LOOP: cpu time 11.2794: real time 11.3441 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98718827 + --------------------------------------------------- + free energy TOTEN = -20.98718827 eV + + energy without entropy = -20.98718827 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4406: real time 0.4435 + HAMIL1: cpu time 2.6156: real time 2.6307 + LRDIAG: cpu time 1.5248: real time 1.5335 + LRDIIS: cpu time 5.1800: real time 5.2090 + LRDIAG: cpu time 1.4604: real time 1.4685 + -------------------------------------------- + LOOP: cpu time 11.2584: real time 11.3229 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98736075 + --------------------------------------------------- + free energy TOTEN = -20.98736075 eV + + energy without entropy = -20.98736075 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4465: real time 0.4500 + HAMIL1: cpu time 2.6270: real time 2.6414 + LRDIAG: cpu time 1.5236: real time 1.5322 + LRDIIS: cpu time 5.4802: real time 5.5118 + LRDIAG: cpu time 1.4436: real time 1.4522 + -------------------------------------------- + LOOP: cpu time 11.5721: real time 11.6393 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98736893 + --------------------------------------------------- + free energy TOTEN = -20.98736893 eV + + energy without entropy = -20.98736893 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4432: real time 0.4462 + HAMIL1: cpu time 2.6336: real time 2.6489 + LRDIAG: cpu time 1.5196: real time 1.5283 + LRDIIS: cpu time 6.2717: real time 6.3067 + LRDIAG: cpu time 1.4267: real time 1.4346 + -------------------------------------------- + LOOP: cpu time 12.3658: real time 12.4364 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98736976 + --------------------------------------------------- + free energy TOTEN = -20.98736976 eV + + energy without entropy = -20.98736976 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4455: real time 0.4484 + HAMIL1: cpu time 2.6507: real time 2.6653 + LRDIAG: cpu time 1.5268: real time 1.5353 + LRDIIS: cpu time 6.7838: real time 6.8223 + LRDIAG: cpu time 1.3693: real time 1.3776 + -------------------------------------------- + LOOP: cpu time 12.8406: real time 12.9140 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98736990 + --------------------------------------------------- + free energy TOTEN = -20.98736990 eV + + energy without entropy = -20.98736990 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3979: real time 0.4006 + HAMIL1: cpu time 2.0944: real time 2.1099 + LRDIAG: cpu time 1.3598: real time 1.3697 + LRDIIS: cpu time 6.1920: real time 6.2334 + LRDIAG: cpu time 1.4543: real time 1.4623 + -------------------------------------------- + LOOP: cpu time 11.5597: real time 11.6376 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98736994 + --------------------------------------------------- + free energy TOTEN = -20.98736994 eV + + energy without entropy = -20.98736994 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 41.975 -0.000 0.133 + dielectric tensor component 1 : 7.110 -0.000 0.019 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 1.3903: real time 1.5814 + HAMIL1: cpu time 5.9197: real time 8.5721 + LRDIAG: cpu time 1.6843: real time 2.1964 + LRDIIS: cpu time 4.6949: real time 4.7231 + LRDIAG: cpu time 1.5212: real time 1.5301 + -------------------------------------------- + LOOP: cpu time 15.2119: real time 18.6053 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.78641847 + --------------------------------------------------- + free energy TOTEN = -16.78641847 eV + + energy without entropy = -16.78641847 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4379: real time 0.4408 + HAMIL1: cpu time 2.7649: real time 2.7849 + LRDIAG: cpu time 1.5329: real time 1.5423 + LRDIIS: cpu time 4.1195: real time 4.1435 + LRDIAG: cpu time 1.5209: real time 1.5299 + -------------------------------------------- + LOOP: cpu time 10.3799: real time 10.4455 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.55117268 + --------------------------------------------------- + free energy TOTEN = -20.55117268 eV + + energy without entropy = -20.55117268 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4438: real time 0.4467 + HAMIL1: cpu time 2.6087: real time 2.6241 + LRDIAG: cpu time 1.5608: real time 1.5699 + LRDIIS: cpu time 4.2806: real time 4.3048 + LRDIAG: cpu time 1.4893: real time 1.4978 + -------------------------------------------- + LOOP: cpu time 10.3902: real time 10.4505 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.96844243 + --------------------------------------------------- + free energy TOTEN = -20.96844243 eV + + energy without entropy = -20.96844243 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4431: real time 0.4463 + HAMIL1: cpu time 2.6257: real time 2.6415 + LRDIAG: cpu time 1.6080: real time 1.6168 + LRDIIS: cpu time 4.8038: real time 4.8309 + LRDIAG: cpu time 1.5179: real time 1.5265 + -------------------------------------------- + LOOP: cpu time 10.9990: real time 11.0629 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98855710 + --------------------------------------------------- + free energy TOTEN = -20.98855710 eV + + energy without entropy = -20.98855710 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4389: real time 0.4417 + HAMIL1: cpu time 2.6057: real time 2.6203 + LRDIAG: cpu time 1.5891: real time 1.5978 + LRDIIS: cpu time 4.9890: real time 5.0176 + LRDIAG: cpu time 1.5065: real time 1.5152 + -------------------------------------------- + LOOP: cpu time 11.1295: real time 11.1935 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99102038 + --------------------------------------------------- + free energy TOTEN = -20.99102038 eV + + energy without entropy = -20.99102038 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4356: real time 0.4384 + HAMIL1: cpu time 2.6318: real time 2.6471 + LRDIAG: cpu time 1.5950: real time 1.6045 + LRDIIS: cpu time 5.2186: real time 5.2481 + LRDIAG: cpu time 1.4978: real time 1.5062 + -------------------------------------------- + LOOP: cpu time 11.3807: real time 11.4466 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99120318 + --------------------------------------------------- + free energy TOTEN = -20.99120318 eV + + energy without entropy = -20.99120318 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4481: real time 0.4510 + HAMIL1: cpu time 2.6152: real time 2.6300 + LRDIAG: cpu time 1.5905: real time 1.6000 + LRDIIS: cpu time 5.3688: real time 5.3990 + LRDIAG: cpu time 1.5183: real time 1.5269 + -------------------------------------------- + LOOP: cpu time 11.5417: real time 11.6079 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99121121 + --------------------------------------------------- + free energy TOTEN = -20.99121121 eV + + energy without entropy = -20.99121121 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4408: real time 0.4436 + HAMIL1: cpu time 2.6299: real time 2.6450 + LRDIAG: cpu time 1.6006: real time 1.6095 + LRDIIS: cpu time 6.2716: real time 6.3063 + LRDIAG: cpu time 1.5088: real time 1.5175 + -------------------------------------------- + LOOP: cpu time 12.4538: real time 12.5247 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99121196 + --------------------------------------------------- + free energy TOTEN = -20.99121196 eV + + energy without entropy = -20.99121196 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4446: real time 0.4475 + HAMIL1: cpu time 2.5848: real time 2.5995 + LRDIAG: cpu time 1.5923: real time 1.6011 + LRDIIS: cpu time 6.7975: real time 6.8365 + LRDIAG: cpu time 1.4684: real time 1.4787 + -------------------------------------------- + LOOP: cpu time 12.8923: real time 12.9686 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99121211 + --------------------------------------------------- + free energy TOTEN = -20.99121211 eV + + energy without entropy = -20.99121211 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4148: real time 0.4178 + HAMIL1: cpu time 2.0745: real time 2.0888 + LRDIAG: cpu time 1.5323: real time 1.5415 + LRDIIS: cpu time 6.8053: real time 6.8442 + LRDIAG: cpu time 1.5067: real time 1.5153 + -------------------------------------------- + LOOP: cpu time 12.3452: real time 12.4196 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99121213 + --------------------------------------------------- + free energy TOTEN = -20.99121213 eV + + energy without entropy = -20.99121213 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : -0.000 41.982 -0.000 + dielectric tensor component 2 : -0.000 7.111 -0.000 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.7373: real time 0.8723 + HAMIL1: cpu time 4.7038: real time 5.5313 + LRDIAG: cpu time 1.7139: real time 2.2151 + LRDIIS: cpu time 4.7619: real time 4.7911 + LRDIAG: cpu time 1.5692: real time 1.5788 + -------------------------------------------- + LOOP: cpu time 13.4897: real time 14.9931 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.49363691 + --------------------------------------------------- + free energy TOTEN = -16.49363691 eV + + energy without entropy = -16.49363691 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4399: real time 0.4430 + HAMIL1: cpu time 2.4857: real time 2.8395 + LRDIAG: cpu time 1.6635: real time 1.6725 + LRDIIS: cpu time 3.8559: real time 3.8796 + LRDIAG: cpu time 1.5597: real time 1.5685 + -------------------------------------------- + LOOP: cpu time 10.0179: real time 10.4167 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.39407255 + --------------------------------------------------- + free energy TOTEN = -19.39407255 eV + + energy without entropy = -19.39407255 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4445: real time 0.4474 + HAMIL1: cpu time 2.5797: real time 2.5997 + LRDIAG: cpu time 1.5728: real time 1.5822 + LRDIIS: cpu time 4.0516: real time 4.0758 + LRDIAG: cpu time 1.5585: real time 1.5672 + -------------------------------------------- + LOOP: cpu time 10.2123: real time 10.2780 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.58403469 + --------------------------------------------------- + free energy TOTEN = -19.58403469 eV + + energy without entropy = -19.58403469 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4510: real time 0.4540 + HAMIL1: cpu time 2.5984: real time 2.6131 + LRDIAG: cpu time 1.5407: real time 1.5499 + LRDIIS: cpu time 4.8829: real time 4.9110 + LRDIAG: cpu time 1.5574: real time 1.5660 + -------------------------------------------- + LOOP: cpu time 11.0310: real time 11.0948 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59409403 + --------------------------------------------------- + free energy TOTEN = -19.59409403 eV + + energy without entropy = -19.59409403 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4389: real time 0.4434 + HAMIL1: cpu time 2.6231: real time 2.6380 + LRDIAG: cpu time 1.5386: real time 1.5474 + LRDIIS: cpu time 5.0268: real time 5.0561 + LRDIAG: cpu time 1.5224: real time 1.5308 + -------------------------------------------- + LOOP: cpu time 11.1702: real time 11.2366 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59498414 + --------------------------------------------------- + free energy TOTEN = -19.59498414 eV + + energy without entropy = -19.59498414 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4430: real time 0.4461 + HAMIL1: cpu time 2.5867: real time 2.6020 + LRDIAG: cpu time 1.5421: real time 1.5509 + LRDIIS: cpu time 5.0229: real time 5.0511 + LRDIAG: cpu time 1.5434: real time 1.5518 + -------------------------------------------- + LOOP: cpu time 11.1457: real time 11.2099 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59505885 + --------------------------------------------------- + free energy TOTEN = -19.59505885 eV + + energy without entropy = -19.59505885 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4430: real time 0.4459 + HAMIL1: cpu time 2.6469: real time 2.6624 + LRDIAG: cpu time 1.5673: real time 1.5767 + LRDIIS: cpu time 5.1447: real time 5.1758 + LRDIAG: cpu time 1.5300: real time 1.5386 + -------------------------------------------- + LOOP: cpu time 11.3420: real time 11.4099 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59506281 + --------------------------------------------------- + free energy TOTEN = -19.59506281 eV + + energy without entropy = -19.59506281 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4431: real time 0.4460 + HAMIL1: cpu time 2.6253: real time 2.6405 + LRDIAG: cpu time 1.5488: real time 1.5581 + LRDIIS: cpu time 5.8665: real time 5.9005 + LRDIAG: cpu time 1.5181: real time 1.5267 + -------------------------------------------- + LOOP: cpu time 12.0118: real time 12.0822 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59506321 + --------------------------------------------------- + free energy TOTEN = -19.59506321 eV + + energy without entropy = -19.59506321 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4447: real time 0.4476 + HAMIL1: cpu time 2.6376: real time 2.6528 + LRDIAG: cpu time 1.5997: real time 1.6091 + LRDIIS: cpu time 6.4499: real time 6.4898 + LRDIAG: cpu time 1.4090: real time 1.4184 + -------------------------------------------- + LOOP: cpu time 12.5415: real time 12.6190 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59506329 + --------------------------------------------------- + free energy TOTEN = -19.59506329 eV + + energy without entropy = -19.59506329 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4332: real time 0.4365 + HAMIL1: cpu time 2.4934: real time 2.5103 + LRDIAG: cpu time 1.4625: real time 1.4715 + LRDIIS: cpu time 6.6202: real time 6.6588 + LRDIAG: cpu time 1.6017: real time 1.6109 + -------------------------------------------- + LOOP: cpu time 12.6194: real time 12.6967 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59506331 + --------------------------------------------------- + free energy TOTEN = -19.59506331 eV + + energy without entropy = -19.59506331 + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4399: real time 0.4428 + HAMIL1: cpu time 2.4883: real time 2.5036 + LRDIAG: cpu time 1.5569: real time 1.5655 + LRDIIS: cpu time 7.1408: real time 7.1814 + LRDIAG: cpu time 1.5113: real time 1.5199 + -------------------------------------------- + LOOP: cpu time 13.1541: real time 13.2304 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59506331 + --------------------------------------------------- + free energy TOTEN = -19.59506331 eV + + energy without entropy = -19.59506331 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : 0.133 -0.000 39.190 + dielectric tensor component 3 : 0.019 -0.000 6.705 + + +-------------------------------------------------------------------------------------------------------- + + + + + HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) + ------------------------------------------------------ + 7.109864 -0.000001 0.019306 + -0.000001 7.110969 -0.000005 + 0.019302 -0.000001 6.704534 + ------------------------------------------------------ + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.8009: real time 0.8748 + HAMIL1: cpu time 3.3631: real time 3.4734 + LRDIAG: cpu time 1.7459: real time 2.1532 + LRDIIS: cpu time 4.6128: real time 4.6406 + LRDIAG: cpu time 1.5633: real time 1.5719 + -------------------------------------------- + LOOP: cpu time 12.0950: real time 12.7239 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.77684071 + --------------------------------------------------- + free energy TOTEN = -16.77684071 eV + + energy without entropy = -16.77684071 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4436: real time 0.4467 + HAMIL1: cpu time 2.4822: real time 2.4975 + LRDIAG: cpu time 1.5909: real time 1.6007 + LRDIIS: cpu time 3.8871: real time 3.9095 + LRDIAG: cpu time 1.5251: real time 1.5337 + MIXING: cpu time 0.0130: real time 0.0137 + -------------------------------------------- + LOOP: cpu time 10.4808: real time 10.5444 + + Broyden mixing: + rms(total) = 0.63748E+00 rms(broyden)= 0.63627E+00 + rms(prec ) = 0.73008E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.55167717 + --------------------------------------------------- + free energy TOTEN = -20.55167717 eV + + energy without entropy = -20.55167717 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4455: real time 0.4485 + HAMIL1: cpu time 2.6541: real time 2.6702 + LRDIAG: cpu time 1.8566: real time 1.8668 + LRDIIS: cpu time 4.9798: real time 5.0099 + LRDIAG: cpu time 1.4985: real time 1.5074 + MIXING: cpu time 0.0124: real time 0.0125 + -------------------------------------------- + LOOP: cpu time 12.0153: real time 12.0877 + + Broyden mixing: + rms(total) = 0.36248E+00 rms(broyden)= 0.36237E+00 + rms(prec ) = 0.41372E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9040 + 1.9040 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26587985 + -V(xc)+E(xc) XCENC = 0.33325470 + PAW double counting = 0.25052134 -0.27813264 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.37384961 + --------------------------------------------------- + free energy TOTEN = -20.33408606 eV + + energy without entropy = -20.33408606 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4471: real time 0.4500 + HAMIL1: cpu time 2.6250: real time 2.6407 + LRDIAG: cpu time 1.5632: real time 1.5724 + LRDIIS: cpu time 5.5973: real time 5.6312 + LRDIAG: cpu time 1.4732: real time 1.4816 + MIXING: cpu time 0.0123: real time 0.0124 + -------------------------------------------- + LOOP: cpu time 12.2615: real time 12.3355 + + Broyden mixing: + rms(total) = 0.10978E+00 rms(broyden)= 0.10976E+00 + rms(prec ) = 0.12192E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5315 + 0.8584 2.2046 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.09987169 + -V(xc)+E(xc) XCENC = 1.50709563 + PAW double counting = 0.84796719 -0.89606321 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.03907295 + --------------------------------------------------- + free energy TOTEN = -19.67994503 eV + + energy without entropy = -19.67994503 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4389: real time 0.4417 + HAMIL1: cpu time 2.6212: real time 2.6357 + LRDIAG: cpu time 1.5829: real time 1.5926 + LRDIIS: cpu time 6.1698: real time 6.2071 + LRDIAG: cpu time 1.5112: real time 1.5199 + MIXING: cpu time 0.0131: real time 0.0132 + -------------------------------------------- + LOOP: cpu time 12.8843: real time 12.9612 + + Broyden mixing: + rms(total) = 0.49656E-01 rms(broyden)= 0.49649E-01 + rms(prec ) = 0.53976E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6027 + 2.5271 1.5176 0.7633 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.32958188 + -V(xc)+E(xc) XCENC = 1.88717839 + PAW double counting = 0.98482226 -1.03144846 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.03830854 + --------------------------------------------------- + free energy TOTEN = -19.52733823 eV + + energy without entropy = -19.52733823 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4474: real time 0.4503 + HAMIL1: cpu time 2.6200: real time 2.6357 + LRDIAG: cpu time 1.5700: real time 1.5785 + LRDIIS: cpu time 5.8657: real time 5.9008 + LRDIAG: cpu time 1.4818: real time 1.4901 + MIXING: cpu time 0.0133: real time 0.0134 + -------------------------------------------- + LOOP: cpu time 12.5394: real time 12.6137 + + Broyden mixing: + rms(total) = 0.15021E-01 rms(broyden)= 0.15018E-01 + rms(prec ) = 0.16340E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5749 + 2.6347 1.7904 1.1338 0.7408 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41871776 + -V(xc)+E(xc) XCENC = 2.08732515 + PAW double counting = 1.06765537 -1.11009235 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.06673901 + --------------------------------------------------- + free energy TOTEN = -19.44056860 eV + + energy without entropy = -19.44056860 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4468: real time 0.4497 + HAMIL1: cpu time 2.6280: real time 2.6430 + LRDIAG: cpu time 1.5826: real time 1.5920 + LRDIIS: cpu time 5.9232: real time 5.9580 + LRDIAG: cpu time 1.5359: real time 1.5443 + MIXING: cpu time 0.0127: real time 0.0128 + -------------------------------------------- + LOOP: cpu time 12.6447: real time 12.7191 + + Broyden mixing: + rms(total) = 0.48659E-02 rms(broyden)= 0.48646E-02 + rms(prec ) = 0.53491E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5010 + 2.6243 1.9014 1.3718 0.8037 0.8037 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42925936 + -V(xc)+E(xc) XCENC = 2.13248295 + PAW double counting = 1.08444051 -1.12578969 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.08516563 + --------------------------------------------------- + free energy TOTEN = -19.42329122 eV + + energy without entropy = -19.42329122 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4193: real time 0.4219 + HAMIL1: cpu time 2.6060: real time 2.6206 + LRDIAG: cpu time 1.5623: real time 1.5716 + LRDIIS: cpu time 7.2837: real time 7.3250 + LRDIAG: cpu time 1.5284: real time 1.5369 + MIXING: cpu time 0.0128: real time 0.0129 + -------------------------------------------- + LOOP: cpu time 13.9803: real time 14.0605 + + Broyden mixing: + rms(total) = 0.19809E-02 rms(broyden)= 0.19804E-02 + rms(prec ) = 0.21626E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4688 + 2.5823 2.1708 1.5016 0.9770 0.7907 0.7907 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42911845 + -V(xc)+E(xc) XCENC = 2.13820171 + PAW double counting = 1.08684297 -1.12819683 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.08991289 + --------------------------------------------------- + free energy TOTEN = -19.42218348 eV + + energy without entropy = -19.42218348 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4219: real time 0.4246 + HAMIL1: cpu time 2.5587: real time 2.5740 + LRDIAG: cpu time 1.5722: real time 1.5810 + LRDIIS: cpu time 7.6871: real time 7.7309 + LRDIAG: cpu time 1.5337: real time 1.5425 + MIXING: cpu time 0.0131: real time 0.0131 + -------------------------------------------- + LOOP: cpu time 14.3132: real time 14.3965 + + Broyden mixing: + rms(total) = 0.88840E-03 rms(broyden)= 0.88823E-03 + rms(prec ) = 0.98182E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4706 + 2.5961 2.4042 1.5988 1.2303 0.9386 0.7633 0.7633 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42849223 + -V(xc)+E(xc) XCENC = 2.14031878 + PAW double counting = 1.08724467 -1.12855269 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09240618 + --------------------------------------------------- + free energy TOTEN = -19.42188764 eV + + energy without entropy = -19.42188764 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4119: real time 0.4145 + HAMIL1: cpu time 2.6038: real time 2.6186 + LRDIAG: cpu time 1.5695: real time 1.5786 + LRDIIS: cpu time 7.9001: real time 7.9451 + LRDIAG: cpu time 1.5306: real time 1.5392 + MIXING: cpu time 0.0129: real time 0.0131 + -------------------------------------------- + LOOP: cpu time 14.5753: real time 14.6592 + + Broyden mixing: + rms(total) = 0.35430E-03 rms(broyden)= 0.35427E-03 + rms(prec ) = 0.40081E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4728 + 2.7709 2.3844 1.8942 1.3634 0.9633 0.9243 0.7829 0.6991 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42913449 + -V(xc)+E(xc) XCENC = 2.14277805 + PAW double counting = 1.08775193 -1.12901808 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09337518 + --------------------------------------------------- + free energy TOTEN = -19.42099777 eV + + energy without entropy = -19.42099777 + + +----------------------------------------- Iteration 1( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4332: real time 0.4359 + HAMIL1: cpu time 2.5896: real time 2.6041 + LRDIAG: cpu time 1.5901: real time 1.5987 + LRDIIS: cpu time 7.8652: real time 7.9098 + LRDIAG: cpu time 1.5254: real time 1.5340 + MIXING: cpu time 0.0134: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 14.5495: real time 14.6326 + + Broyden mixing: + rms(total) = 0.99486E-04 rms(broyden)= 0.99456E-04 + rms(prec ) = 0.11011E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4463 + 2.8035 2.4088 1.9675 1.4505 1.0243 1.0243 0.8655 0.7920 0.6808 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42983961 + -V(xc)+E(xc) XCENC = 2.14435150 + PAW double counting = 1.08816583 -1.12942245 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09368395 + --------------------------------------------------- + free energy TOTEN = -19.42042868 eV + + energy without entropy = -19.42042868 + + +----------------------------------------- Iteration 1( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4434: real time 0.4466 + HAMIL1: cpu time 2.5947: real time 2.6089 + LRDIAG: cpu time 1.5782: real time 1.5868 + LRDIIS: cpu time 8.3501: real time 8.3980 + LRDIAG: cpu time 1.4916: real time 1.5000 + MIXING: cpu time 0.0153: real time 0.0154 + -------------------------------------------- + LOOP: cpu time 15.0075: real time 15.0935 + + Broyden mixing: + rms(total) = 0.56845E-04 rms(broyden)= 0.56830E-04 + rms(prec ) = 0.62183E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4375 + 2.8424 2.3767 2.1019 1.4639 1.4639 1.0273 0.8248 0.8248 0.7827 0.6668 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42989527 + -V(xc)+E(xc) XCENC = 2.14453481 + PAW double counting = 1.08818196 -1.12943872 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09370545 + --------------------------------------------------- + free energy TOTEN = -19.42032267 eV + + energy without entropy = -19.42032267 + + +----------------------------------------- Iteration 1( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4414: real time 0.4443 + HAMIL1: cpu time 2.5820: real time 2.5963 + LRDIAG: cpu time 1.5844: real time 1.5945 + LRDIIS: cpu time 8.1551: real time 8.2020 + LRDIAG: cpu time 1.4972: real time 1.5056 + MIXING: cpu time 0.0155: real time 0.0156 + -------------------------------------------- + LOOP: cpu time 14.7962: real time 14.8828 + + Broyden mixing: + rms(total) = 0.31107E-04 rms(broyden)= 0.31095E-04 + rms(prec ) = 0.35129E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4369 + 2.8713 2.4120 2.3001 1.8966 1.4233 0.9768 0.9150 0.9150 0.7769 0.7310 + 0.5880 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995710 + -V(xc)+E(xc) XCENC = 2.14466274 + PAW double counting = 1.08823659 -1.12949777 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09376716 + --------------------------------------------------- + free energy TOTEN = -19.42032271 eV + + energy without entropy = -19.42032271 + + +----------------------------------------- Iteration 1( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4427: real time 0.4458 + HAMIL1: cpu time 2.5931: real time 2.6091 + LRDIAG: cpu time 1.5908: real time 1.6003 + LRDIIS: cpu time 8.6673: real time 8.7167 + LRDIAG: cpu time 1.4931: real time 1.5016 + MIXING: cpu time 0.0157: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 15.3216: real time 15.4343 + + Broyden mixing: + rms(total) = 0.16503E-04 rms(broyden)= 0.16478E-04 + rms(prec ) = 0.18991E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3729 + 2.8857 2.4626 2.2015 1.9654 1.4050 0.9990 0.9990 0.8371 0.8371 0.7461 + 0.6713 0.4652 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995695 + -V(xc)+E(xc) XCENC = 2.14469578 + PAW double counting = 1.08823650 -1.12949804 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09371825 + --------------------------------------------------- + free energy TOTEN = -19.42024096 eV + + energy without entropy = -19.42024096 + + +----------------------------------------- Iteration 1( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4429: real time 0.4459 + HAMIL1: cpu time 2.6068: real time 2.6218 + LRDIAG: cpu time 1.5723: real time 1.5813 + LRDIIS: cpu time 8.3604: real time 8.4086 + LRDIAG: cpu time 1.4846: real time 1.4932 + MIXING: cpu time 0.0162: real time 0.0163 + -------------------------------------------- + LOOP: cpu time 15.0124: real time 15.1003 + + Broyden mixing: + rms(total) = 0.13045E-04 rms(broyden)= 0.13022E-04 + rms(prec ) = 0.14177E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3055 + 2.8888 2.4784 2.1333 2.0302 1.3641 1.0029 1.0029 0.8300 0.8300 0.6754 + 0.6854 0.6854 0.3641 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995638 + -V(xc)+E(xc) XCENC = 2.14469923 + PAW double counting = 1.08823683 -1.12949758 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09371825 + --------------------------------------------------- + free energy TOTEN = -19.42023616 eV + + energy without entropy = -19.42023616 + + +----------------------------------------- Iteration 1( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4450: real time 0.4479 + HAMIL1: cpu time 2.6304: real time 2.6455 + LRDIAG: cpu time 1.5835: real time 1.5925 + LRDIIS: cpu time 8.8131: real time 8.8637 + LRDIAG: cpu time 1.4889: real time 1.4974 + MIXING: cpu time 0.0170: real time 0.0171 + -------------------------------------------- + LOOP: cpu time 15.5117: real time 15.6017 + + Broyden mixing: + rms(total) = 0.10221E-04 rms(broyden)= 0.10192E-04 + rms(prec ) = 0.11240E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2586 + 2.8907 2.4826 2.1949 1.9933 1.3586 1.0069 1.0069 0.7156 0.7156 0.8338 + 0.8338 0.7475 0.5912 0.2495 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995354 + -V(xc)+E(xc) XCENC = 2.14469738 + PAW double counting = 1.08823275 -1.12949306 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09372368 + --------------------------------------------------- + free energy TOTEN = -19.42024015 eV + + energy without entropy = -19.42024015 + + +----------------------------------------- Iteration 1( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4395: real time 0.4423 + HAMIL1: cpu time 2.5835: real time 2.5981 + LRDIAG: cpu time 1.5928: real time 1.6019 + LRDIIS: cpu time 8.5072: real time 8.5565 + LRDIAG: cpu time 1.4968: real time 1.5049 + MIXING: cpu time 0.0181: real time 0.0182 + -------------------------------------------- + LOOP: cpu time 15.1695: real time 15.2572 + + Broyden mixing: + rms(total) = 0.90625E-05 rms(broyden)= 0.90267E-05 + rms(prec ) = 0.97180E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2187 + 2.8920 2.4946 2.2270 1.9794 1.3594 0.8228 0.8228 0.9833 0.9833 0.8436 + 0.8436 0.7533 0.6365 0.4404 0.1981 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995437 + -V(xc)+E(xc) XCENC = 2.14469837 + PAW double counting = 1.08823219 -1.12949246 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09384322 + --------------------------------------------------- + free energy TOTEN = -19.42035950 eV + + energy without entropy = -19.42035950 + + +----------------------------------------- Iteration 1( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4382: real time 0.4414 + HAMIL1: cpu time 2.6173: real time 2.6323 + LRDIAG: cpu time 1.5877: real time 1.5963 + LRDIIS: cpu time 8.8963: real time 8.9472 + LRDIAG: cpu time 1.4993: real time 1.5074 + MIXING: cpu time 0.0183: real time 0.0185 + -------------------------------------------- + LOOP: cpu time 15.5855: real time 15.6750 + + Broyden mixing: + rms(total) = 0.97765E-05 rms(broyden)= 0.97421E-05 + rms(prec ) = 0.10625E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1734 + 2.8948 2.4957 2.2539 1.9633 1.3857 0.8912 0.8912 0.9791 0.9791 0.8415 + 0.8415 0.7591 0.6093 0.4055 0.4055 0.1780 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995429 + -V(xc)+E(xc) XCENC = 2.14469860 + PAW double counting = 1.08822995 -1.12949014 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09376457 + --------------------------------------------------- + free energy TOTEN = -19.42028045 eV + + energy without entropy = -19.42028045 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 40.902 -0.000 0.158 + dielectric tensor component 1 : 6.954 -0.000 0.023 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.0940: real time 0.0944 + FORNL : cpu time 1.8700: real time 1.8806 + STRESS: cpu time 5.5659: real time 5.5978 + FORCOR: cpu time 0.3134: real time 0.3154 + OFIELD: cpu time 0.0012: real time 0.0012 + FORLOC: cpu time 0.0919: real time 0.0923 + FORNL : cpu time 1.8548: real time 1.8652 + STRESS: cpu time 5.5009: real time 5.5315 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-5.53676 -0.00310 0.01218 ( -0.63485 6.00000) + 1.89614 5.68842 2.80551 -5.57174 0.00001 0.04808 ( -0.63478 6.00000) + 1.89614 9.48070 2.80551 -5.53672 0.00309 0.01224 ( -0.63485 6.00000) + 5.68842 1.89614 2.80551 -5.54143 -0.00193 -0.00085 ( -0.63482 6.00000) + 5.68842 5.68842 2.80551 -5.53751 -0.00003 -0.04968 ( -0.63454 6.00000) + 5.68842 9.48070 2.80551 -5.54135 0.00194 -0.00087 ( -0.63481 6.00000) + 9.48070 1.89614 2.80551 -5.53335 -0.00348 0.01109 ( -0.63483 6.00000) + 9.48070 5.68842 2.80551 -5.47803 -0.00001 0.03609 ( -0.63485 6.00000) + 9.48070 9.48070 2.80551 -5.53340 0.00348 0.01108 ( -0.63483 6.00000) + ----------------------------------------------------------------------------------------- + total drift (improves with k-points): 0.00412 -0.00004 -0.00011 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.9710: real time 1.0261 + HAMIL1: cpu time 2.5773: real time 2.6977 + LRDIAG: cpu time 1.5781: real time 1.5932 + LRDIIS: cpu time 4.8105: real time 4.8381 + LRDIAG: cpu time 1.5479: real time 1.5567 + -------------------------------------------- + LOOP: cpu time 11.4857: real time 11.7136 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.78641847 + --------------------------------------------------- + free energy TOTEN = -16.78641847 eV + + energy without entropy = -16.78641847 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4429: real time 0.4461 + HAMIL1: cpu time 2.3542: real time 2.3686 + LRDIAG: cpu time 1.6689: real time 1.6781 + LRDIIS: cpu time 3.8451: real time 3.8676 + LRDIAG: cpu time 1.5447: real time 1.5532 + MIXING: cpu time 0.0110: real time 0.0113 + -------------------------------------------- + LOOP: cpu time 10.4241: real time 10.4866 + + Broyden mixing: + rms(total) = 0.63507E+00 rms(broyden)= 0.63387E+00 + rms(prec ) = 0.72603E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.55117268 + --------------------------------------------------- + free energy TOTEN = -20.55117268 eV + + energy without entropy = -20.55117268 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4460: real time 0.4490 + HAMIL1: cpu time 2.5848: real time 2.6001 + LRDIAG: cpu time 1.5694: real time 1.5783 + LRDIIS: cpu time 4.4526: real time 4.4796 + LRDIAG: cpu time 1.6615: real time 1.6707 + MIXING: cpu time 0.0116: real time 0.0117 + -------------------------------------------- + LOOP: cpu time 11.2550: real time 11.3224 + + Broyden mixing: + rms(total) = 0.35799E+00 rms(broyden)= 0.35789E+00 + rms(prec ) = 0.40935E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0669 + 2.0669 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26142734 + -V(xc)+E(xc) XCENC = 0.33290982 + PAW double counting = 0.23800408 -0.26583761 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.40053109 + --------------------------------------------------- + free energy TOTEN = -20.35688213 eV + + energy without entropy = -20.35688213 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4378: real time 0.4407 + HAMIL1: cpu time 2.4553: real time 2.4698 + LRDIAG: cpu time 1.5453: real time 1.5539 + LRDIIS: cpu time 5.4037: real time 5.4369 + LRDIAG: cpu time 1.5016: real time 1.5098 + MIXING: cpu time 0.0114: real time 0.0115 + -------------------------------------------- + LOOP: cpu time 11.9222: real time 11.9936 + + Broyden mixing: + rms(total) = 0.83890E-01 rms(broyden)= 0.83868E-01 + rms(prec ) = 0.92550E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8256 + 1.3391 2.3122 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.19769164 + -V(xc)+E(xc) XCENC = 1.65124106 + PAW double counting = 0.86719251 -0.91764349 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.02559366 + --------------------------------------------------- + free energy TOTEN = -19.62249523 eV + + energy without entropy = -19.62249523 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4328: real time 0.4355 + HAMIL1: cpu time 2.4885: real time 2.5029 + LRDIAG: cpu time 1.5872: real time 1.5957 + LRDIIS: cpu time 6.0403: real time 6.0744 + LRDIAG: cpu time 1.5078: real time 1.5176 + MIXING: cpu time 0.0124: real time 0.0125 + -------------------------------------------- + LOOP: cpu time 12.6124: real time 12.6857 + + Broyden mixing: + rms(total) = 0.33747E-01 rms(broyden)= 0.33738E-01 + rms(prec ) = 0.36717E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6593 + 2.5729 1.5672 0.8377 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.37082360 + -V(xc)+E(xc) XCENC = 1.98448286 + PAW double counting = 0.98915675 -1.03297369 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.07586402 + --------------------------------------------------- + free energy TOTEN = -19.50602170 eV + + energy without entropy = -19.50602170 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4447: real time 0.4475 + HAMIL1: cpu time 2.4737: real time 2.4899 + LRDIAG: cpu time 1.5532: real time 1.5618 + LRDIIS: cpu time 5.9421: real time 5.9772 + LRDIAG: cpu time 1.5532: real time 1.5620 + MIXING: cpu time 0.0125: real time 0.0126 + -------------------------------------------- + LOOP: cpu time 12.5474: real time 12.6229 + + Broyden mixing: + rms(total) = 0.13635E-01 rms(broyden)= 0.13632E-01 + rms(prec ) = 0.14954E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6553 + 2.7441 1.8592 1.2873 0.7308 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42250503 + -V(xc)+E(xc) XCENC = 2.10168228 + PAW double counting = 1.04279980 -1.08486284 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09422151 + --------------------------------------------------- + free energy TOTEN = -19.45710732 eV + + energy without entropy = -19.45710732 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4234: real time 0.4260 + HAMIL1: cpu time 2.5044: real time 2.5188 + LRDIAG: cpu time 1.5755: real time 1.5842 + LRDIIS: cpu time 5.8074: real time 5.8412 + LRDIAG: cpu time 1.4975: real time 1.5060 + MIXING: cpu time 0.0131: real time 0.0132 + -------------------------------------------- + LOOP: cpu time 12.3773: real time 12.4490 + + Broyden mixing: + rms(total) = 0.31947E-02 rms(broyden)= 0.31936E-02 + rms(prec ) = 0.35158E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5623 + 2.6015 2.1281 1.3799 0.9779 0.7238 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43239698 + -V(xc)+E(xc) XCENC = 2.14559436 + PAW double counting = 1.06709665 -1.10837964 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11169968 + --------------------------------------------------- + free energy TOTEN = -19.43978530 eV + + energy without entropy = -19.43978530 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4439: real time 0.4470 + HAMIL1: cpu time 2.6073: real time 2.6229 + LRDIAG: cpu time 1.5272: real time 1.5359 + LRDIIS: cpu time 7.4237: real time 7.4664 + LRDIAG: cpu time 1.5559: real time 1.5643 + MIXING: cpu time 0.0132: real time 0.0133 + -------------------------------------------- + LOOP: cpu time 14.1597: real time 14.2424 + + Broyden mixing: + rms(total) = 0.17354E-02 rms(broyden)= 0.17350E-02 + rms(prec ) = 0.18978E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5167 + 2.5799 2.2439 1.4278 1.0395 1.0395 0.7696 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42589030 + -V(xc)+E(xc) XCENC = 2.13906383 + PAW double counting = 1.06496173 -1.10628170 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11540929 + --------------------------------------------------- + free energy TOTEN = -19.44355573 eV + + energy without entropy = -19.44355573 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4398: real time 0.4427 + HAMIL1: cpu time 2.4837: real time 2.4992 + LRDIAG: cpu time 1.6095: real time 1.6190 + LRDIIS: cpu time 7.7674: real time 7.8132 + LRDIAG: cpu time 1.5394: real time 1.5479 + MIXING: cpu time 0.0140: real time 0.0141 + -------------------------------------------- + LOOP: cpu time 14.4443: real time 14.5305 + + Broyden mixing: + rms(total) = 0.74088E-03 rms(broyden)= 0.74072E-03 + rms(prec ) = 0.83580E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5923 + 2.8443 2.4497 1.9953 1.3262 1.0064 0.7621 0.7621 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42605931 + -V(xc)+E(xc) XCENC = 2.14087430 + PAW double counting = 1.06557557 -1.10690876 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11659348 + --------------------------------------------------- + free energy TOTEN = -19.44311169 eV + + energy without entropy = -19.44311169 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4405: real time 0.4433 + HAMIL1: cpu time 2.3735: real time 2.3875 + LRDIAG: cpu time 1.6802: real time 1.6906 + LRDIIS: cpu time 7.2122: real time 7.2528 + LRDIAG: cpu time 1.5034: real time 1.5117 + MIXING: cpu time 0.0139: real time 0.0140 + -------------------------------------------- + LOOP: cpu time 13.7810: real time 13.8611 + + Broyden mixing: + rms(total) = 0.17481E-03 rms(broyden)= 0.17476E-03 + rms(prec ) = 0.19716E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5029 + 2.8234 2.4098 1.9671 1.3715 0.9994 0.8192 0.8164 0.8164 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42739732 + -V(xc)+E(xc) XCENC = 2.14449875 + PAW double counting = 1.06707568 -1.10845020 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11750969 + --------------------------------------------------- + free energy TOTEN = -19.44178278 eV + + energy without entropy = -19.44178278 + + +----------------------------------------- Iteration 2( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4150: real time 0.4175 + HAMIL1: cpu time 2.7210: real time 2.7364 + LRDIAG: cpu time 1.5571: real time 1.5665 + LRDIIS: cpu time 8.0743: real time 8.1205 + LRDIAG: cpu time 1.6366: real time 1.6460 + MIXING: cpu time 0.0149: real time 0.0150 + -------------------------------------------- + LOOP: cpu time 14.9760: real time 15.0631 + + Broyden mixing: + rms(total) = 0.93354E-04 rms(broyden)= 0.93308E-04 + rms(prec ) = 0.10141E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4364 + 2.8190 2.3900 1.9627 1.3866 1.0265 1.0265 0.8158 0.8158 0.6852 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42743202 + -V(xc)+E(xc) XCENC = 2.14462307 + PAW double counting = 1.06710682 -1.10847767 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11751063 + --------------------------------------------------- + free energy TOTEN = -19.44169042 eV + + energy without entropy = -19.44169042 + + +----------------------------------------- Iteration 2( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4392: real time 0.4420 + HAMIL1: cpu time 2.4579: real time 2.4729 + LRDIAG: cpu time 1.5572: real time 1.5656 + LRDIIS: cpu time 7.5276: real time 7.5697 + LRDIAG: cpu time 1.6400: real time 1.6487 + MIXING: cpu time 0.0152: real time 0.0153 + -------------------------------------------- + LOOP: cpu time 14.1822: real time 14.2631 + + Broyden mixing: + rms(total) = 0.67858E-04 rms(broyden)= 0.67850E-04 + rms(prec ) = 0.72604E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4708 + 2.8273 2.4034 1.9779 1.9779 1.3558 1.0900 0.8218 0.8218 0.8077 0.6246 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42747259 + -V(xc)+E(xc) XCENC = 2.14472030 + PAW double counting = 1.06715990 -1.10853130 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11754395 + --------------------------------------------------- + free energy TOTEN = -19.44166764 eV + + energy without entropy = -19.44166764 + + +----------------------------------------- Iteration 2( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4391: real time 0.4422 + HAMIL1: cpu time 2.4115: real time 2.4255 + LRDIAG: cpu time 1.5903: real time 1.5989 + LRDIIS: cpu time 8.2931: real time 8.3381 + LRDIAG: cpu time 1.6218: real time 1.6311 + MIXING: cpu time 0.0154: real time 0.0155 + -------------------------------------------- + LOOP: cpu time 14.9209: real time 15.0046 + + Broyden mixing: + rms(total) = 0.30538E-04 rms(broyden)= 0.30530E-04 + rms(prec ) = 0.35890E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4418 + 2.8792 2.5014 2.2950 1.8470 1.4175 1.0351 0.9853 0.7975 0.7975 0.7505 + 0.5540 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42750240 + -V(xc)+E(xc) XCENC = 2.14483699 + PAW double counting = 1.06721813 -1.10859227 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11761031 + --------------------------------------------------- + free energy TOTEN = -19.44164985 eV + + energy without entropy = -19.44164985 + + +----------------------------------------- Iteration 2( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4372: real time 0.4399 + HAMIL1: cpu time 2.4275: real time 2.4412 + LRDIAG: cpu time 1.5981: real time 1.6070 + LRDIIS: cpu time 8.1193: real time 8.1640 + LRDIAG: cpu time 1.5401: real time 1.5486 + MIXING: cpu time 0.0157: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 14.6710: real time 14.7534 + + Broyden mixing: + rms(total) = 0.10684E-04 rms(broyden)= 0.10657E-04 + rms(prec ) = 0.11961E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3780 + 2.8800 2.5183 2.2697 1.9084 1.3544 0.8968 0.8968 0.9169 0.9169 0.8691 + 0.6176 0.4911 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752323 + -V(xc)+E(xc) XCENC = 2.14487683 + PAW double counting = 1.06723788 -1.10861394 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11756166 + --------------------------------------------------- + free energy TOTEN = -19.44158411 eV + + energy without entropy = -19.44158411 + + +----------------------------------------- Iteration 2( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4210: real time 0.4235 + HAMIL1: cpu time 2.5386: real time 2.5527 + LRDIAG: cpu time 1.5622: real time 1.5706 + LRDIIS: cpu time 8.6501: real time 8.6977 + LRDIAG: cpu time 1.5596: real time 1.5688 + MIXING: cpu time 0.0147: real time 0.0148 + -------------------------------------------- + LOOP: cpu time 15.2626: real time 15.3482 + + Broyden mixing: + rms(total) = 0.11691E-04 rms(broyden)= 0.11677E-04 + rms(prec ) = 0.12906E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3409 + 2.8865 2.4833 2.2663 1.9336 1.3094 1.1854 1.1854 0.9507 0.7718 0.7718 + 0.7133 0.6374 0.3371 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751932 + -V(xc)+E(xc) XCENC = 2.14487605 + PAW double counting = 1.06723256 -1.10860849 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11758133 + --------------------------------------------------- + free energy TOTEN = -19.44160054 eV + + energy without entropy = -19.44160054 + + +----------------------------------------- Iteration 2( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4250: real time 0.4281 + HAMIL1: cpu time 2.5904: real time 2.6054 + LRDIAG: cpu time 1.5777: real time 1.5868 + LRDIIS: cpu time 8.5375: real time 8.5850 + LRDIAG: cpu time 1.4940: real time 1.5021 + MIXING: cpu time 0.0168: real time 0.0169 + -------------------------------------------- + LOOP: cpu time 15.2020: real time 15.2888 + + Broyden mixing: + rms(total) = 0.68731E-05 rms(broyden)= 0.68516E-05 + rms(prec ) = 0.72686E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2969 + 2.8809 2.5802 2.2669 1.8551 1.4276 1.4276 1.0191 1.0191 0.7404 0.7404 + 0.7181 0.7181 0.4950 0.2685 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752129 + -V(xc)+E(xc) XCENC = 2.14487949 + PAW double counting = 1.06723323 -1.10860867 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11760178 + --------------------------------------------------- + free energy TOTEN = -19.44161903 eV + + energy without entropy = -19.44161903 + + +----------------------------------------- Iteration 2( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4402: real time 0.4430 + HAMIL1: cpu time 2.6123: real time 2.6264 + LRDIAG: cpu time 1.5777: real time 1.5873 + LRDIIS: cpu time 8.7672: real time 8.8162 + LRDIAG: cpu time 1.5125: real time 1.5210 + MIXING: cpu time 0.0170: real time 0.0172 + -------------------------------------------- + LOOP: cpu time 15.4687: real time 15.5565 + + Broyden mixing: + rms(total) = 0.97675E-05 rms(broyden)= 0.97498E-05 + rms(prec ) = 0.10687E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2564 + 2.9030 2.5119 2.1907 2.0679 1.4210 1.4210 1.1298 0.9747 0.7991 0.7991 + 0.7486 0.6243 0.5191 0.5191 0.2163 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752063 + -V(xc)+E(xc) XCENC = 2.14487822 + PAW double counting = 1.06723044 -1.10860621 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11759383 + --------------------------------------------------- + free energy TOTEN = -19.44161201 eV + + energy without entropy = -19.44161201 + + +----------------------------------------- Iteration 2( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4483: real time 0.4512 + HAMIL1: cpu time 2.6162: real time 2.6305 + LRDIAG: cpu time 1.5948: real time 1.6037 + LRDIIS: cpu time 8.5317: real time 8.5795 + LRDIAG: cpu time 1.5339: real time 1.5425 + MIXING: cpu time 0.0183: real time 0.0184 + -------------------------------------------- + LOOP: cpu time 15.2945: real time 15.3809 + + Broyden mixing: + rms(total) = 0.62355E-05 rms(broyden)= 0.62107E-05 + rms(prec ) = 0.65673E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2110 + 2.8983 2.5391 2.2392 2.0137 1.4901 1.4901 1.0817 0.9918 0.7880 0.7880 + 0.7356 0.6244 0.5925 0.5925 0.3315 0.1801 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752119 + -V(xc)+E(xc) XCENC = 2.14488113 + PAW double counting = 1.06723142 -1.10860690 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11756124 + --------------------------------------------------- + free energy TOTEN = -19.44157677 eV + + energy without entropy = -19.44157677 + + +----------------------------------------- Iteration 2( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4423: real time 0.4454 + HAMIL1: cpu time 2.6090: real time 2.6232 + LRDIAG: cpu time 1.5957: real time 1.6045 + LRDIIS: cpu time 8.6806: real time 8.7293 + LRDIAG: cpu time 1.5329: real time 1.5410 + MIXING: cpu time 0.0185: real time 0.0186 + -------------------------------------------- + LOOP: cpu time 15.4045: real time 15.4912 + + Broyden mixing: + rms(total) = 0.70674E-05 rms(broyden)= 0.70482E-05 + rms(prec ) = 0.76961E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1655 + 2.9017 2.5403 2.2131 2.0887 1.5028 1.5028 1.0745 1.0125 0.7816 0.7816 + 0.7309 0.5942 0.5942 0.6008 0.3644 0.3644 0.1657 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752146 + -V(xc)+E(xc) XCENC = 2.14488087 + PAW double counting = 1.06723080 -1.10860636 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11758464 + --------------------------------------------------- + free energy TOTEN = -19.44160078 eV + + energy without entropy = -19.44160078 + + +----------------------------------------- Iteration 2( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4442: real time 0.4470 + HAMIL1: cpu time 2.6085: real time 2.6226 + LRDIAG: cpu time 1.5855: real time 1.5951 + LRDIIS: cpu time 8.6455: real time 8.6932 + LRDIAG: cpu time 1.5419: real time 1.5505 + MIXING: cpu time 0.0187: real time 0.0188 + -------------------------------------------- + LOOP: cpu time 15.3992: real time 15.4861 + + Broyden mixing: + rms(total) = 0.46710E-05 rms(broyden)= 0.46473E-05 + rms(prec ) = 0.49126E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1183 + 2.9014 2.5435 2.2410 2.0444 1.5102 1.5102 1.0762 1.0056 0.6415 0.6415 + 0.7792 0.7792 0.7245 0.6194 0.3611 0.3611 0.2433 0.1463 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752150 + -V(xc)+E(xc) XCENC = 2.14488121 + PAW double counting = 1.06723134 -1.10860682 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11756440 + --------------------------------------------------- + free energy TOTEN = -19.44158016 eV + + energy without entropy = -19.44158016 + + +----------------------------------------- Iteration 2( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.4405: real time 0.4434 + HAMIL1: cpu time 2.6096: real time 2.6240 + LRDIAG: cpu time 1.5910: real time 1.6000 + LRDIIS: cpu time 8.8348: real time 8.8837 + LRDIAG: cpu time 1.5437: real time 1.5523 + MIXING: cpu time 0.0203: real time 0.0205 + -------------------------------------------- + LOOP: cpu time 15.5782: real time 15.6658 + + Broyden mixing: + rms(total) = 0.68045E-05 rms(broyden)= 0.67887E-05 + rms(prec ) = 0.74877E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0838 + 2.9084 2.5449 2.1667 2.1667 1.5228 1.5228 1.0798 0.9965 0.7948 0.7948 + 0.7345 0.6852 0.6852 0.6190 0.3432 0.3432 0.3195 0.2310 0.1333 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752171 + -V(xc)+E(xc) XCENC = 2.14488132 + PAW double counting = 1.06723096 -1.10860650 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11763491 + --------------------------------------------------- + free energy TOTEN = -19.44165084 eV + + energy without entropy = -19.44165084 + + +----------------------------------------- Iteration 2( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.4449: real time 0.4477 + HAMIL1: cpu time 2.6189: real time 2.6335 + LRDIAG: cpu time 1.5450: real time 1.5536 + LRDIIS: cpu time 8.9902: real time 9.0410 + LRDIAG: cpu time 1.5026: real time 1.5113 + MIXING: cpu time 0.0203: real time 0.0205 + -------------------------------------------- + LOOP: cpu time 15.6279: real time 15.7171 + + Broyden mixing: + rms(total) = 0.39604E-05 rms(broyden)= 0.39359E-05 + rms(prec ) = 0.42646E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0407 + 2.9107 2.5228 2.1889 2.1889 1.5222 1.5222 1.1097 0.9665 0.8051 0.8051 + 0.7430 0.6699 0.6699 0.6218 0.3294 0.3294 0.3161 0.3161 0.1067 0.1681 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752166 + -V(xc)+E(xc) XCENC = 2.14488154 + PAW double counting = 1.06723099 -1.10860662 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11756762 + --------------------------------------------------- + free energy TOTEN = -19.44158338 eV + + energy without entropy = -19.44158338 + + +----------------------------------------- Iteration 2( 23) --------------------------------------- + + + POT+DIJ: cpu time 0.4285: real time 0.4312 + HAMIL1: cpu time 2.5594: real time 2.5735 + LRDIAG: cpu time 1.5429: real time 1.5524 + LRDIIS: cpu time 8.8710: real time 8.9202 + LRDIAG: cpu time 1.4994: real time 1.5080 + MIXING: cpu time 0.0310: real time 0.0313 + -------------------------------------------- + LOOP: cpu time 15.5087: real time 15.5971 + + Broyden mixing: + rms(total) = 0.52190E-05 rms(broyden)= 0.52021E-05 + rms(prec ) = 0.56634E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0030 + 2.9092 2.5347 2.1878 2.1878 1.5332 1.5332 1.0975 0.9676 0.7028 0.7028 + 0.7917 0.7917 0.7350 0.6195 0.3731 0.3731 0.3325 0.2332 0.0987 0.1789 + 0.1789 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752167 + -V(xc)+E(xc) XCENC = 2.14488163 + PAW double counting = 1.06723043 -1.10860590 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11757209 + --------------------------------------------------- + free energy TOTEN = -19.44158761 eV + + energy without entropy = -19.44158761 + + +----------------------------------------- Iteration 2( 24) --------------------------------------- + + + POT+DIJ: cpu time 0.4512: real time 0.4545 + HAMIL1: cpu time 2.3903: real time 2.4059 + LRDIAG: cpu time 1.5775: real time 1.5871 + LRDIIS: cpu time 9.0837: real time 9.1365 + LRDIAG: cpu time 1.5510: real time 1.5600 + MIXING: cpu time 0.0202: real time 0.0203 + -------------------------------------------- + LOOP: cpu time 15.6076: real time 15.7017 + + Broyden mixing: + rms(total) = 0.33895E-05 rms(broyden)= 0.33666E-05 + rms(prec ) = 0.35730E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9671 + 2.9105 2.5347 2.1878 2.1878 1.5272 1.5272 1.1062 0.9668 0.7283 0.7283 + 0.7999 0.7999 0.7424 0.6154 0.3606 0.3606 0.2962 0.2962 0.0705 0.1397 + 0.1955 0.1955 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752160 + -V(xc)+E(xc) XCENC = 2.14488149 + PAW double counting = 1.06723043 -1.10860599 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11757252 + --------------------------------------------------- + free energy TOTEN = -19.44158820 eV + + energy without entropy = -19.44158820 + + +----------------------------------------- Iteration 2( 25) --------------------------------------- + + + POT+DIJ: cpu time 0.4262: real time 0.4291 + HAMIL1: cpu time 2.5286: real time 2.5438 + LRDIAG: cpu time 1.5980: real time 1.6069 + LRDIIS: cpu time 9.0599: real time 9.1108 + LRDIAG: cpu time 1.5496: real time 1.5581 + MIXING: cpu time 0.0230: real time 0.0232 + -------------------------------------------- + LOOP: cpu time 15.7527: real time 15.8433 + + Broyden mixing: + rms(total) = 0.50154E-05 rms(broyden)= 0.50008E-05 + rms(prec ) = 0.55097E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9360 + 2.9108 2.5391 2.1822 2.1822 1.5228 1.5228 1.1070 0.9679 0.7779 0.7779 + 0.7973 0.7973 0.7393 0.6181 0.3874 0.3874 0.2732 0.2732 0.2299 0.1761 + 0.1465 0.1465 0.0661 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752167 + -V(xc)+E(xc) XCENC = 2.14488155 + PAW double counting = 1.06723065 -1.10860607 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11761046 + --------------------------------------------------- + free energy TOTEN = -19.44162599 eV + + energy without entropy = -19.44162599 + + +----------------------------------------- Iteration 2( 26) --------------------------------------- + + + POT+DIJ: cpu time 0.4433: real time 0.4462 + HAMIL1: cpu time 2.5323: real time 2.5474 + LRDIAG: cpu time 1.5287: real time 1.5374 + LRDIIS: cpu time 9.2689: real time 9.3198 + LRDIAG: cpu time 1.4905: real time 1.4985 + MIXING: cpu time 0.0219: real time 0.0221 + -------------------------------------------- + LOOP: cpu time 15.8155: real time 15.9049 + + Broyden mixing: + rms(total) = 0.29439E-05 rms(broyden)= 0.29203E-05 + rms(prec ) = 0.31218E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9087 + 2.9129 2.5362 2.1885 2.1885 1.5207 1.5207 1.1222 0.9645 0.7796 0.7796 + 0.8050 0.8050 0.7468 0.6128 0.4003 0.4003 0.2928 0.2928 0.2445 0.2445 + 0.0588 0.1300 0.1309 0.1309 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752164 + -V(xc)+E(xc) XCENC = 2.14488154 + PAW double counting = 1.06723037 -1.10860587 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11755795 + --------------------------------------------------- + free energy TOTEN = -19.44157355 eV + + energy without entropy = -19.44157355 + + +----------------------------------------- Iteration 2( 27) --------------------------------------- + + + POT+DIJ: cpu time 0.4264: real time 0.4291 + HAMIL1: cpu time 2.7398: real time 2.7560 + LRDIAG: cpu time 1.5431: real time 1.5519 + LRDIIS: cpu time 9.0839: real time 9.1351 + LRDIAG: cpu time 1.6158: real time 1.6248 + MIXING: cpu time 0.0250: real time 0.0252 + -------------------------------------------- + LOOP: cpu time 15.9876: real time 16.0796 + + Broyden mixing: + rms(total) = 0.44953E-05 rms(broyden)= 0.44805E-05 + rms(prec ) = 0.48337E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8768 + 2.9135 2.5332 2.1923 2.1923 1.5234 1.5234 1.1290 0.9610 0.7929 0.7929 + 0.8045 0.8045 0.7485 0.6123 0.3532 0.3532 0.3336 0.3336 0.2395 0.2395 + 0.1403 0.1403 0.0569 0.0849 0.1217 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752175 + -V(xc)+E(xc) XCENC = 2.14488165 + PAW double counting = 1.06723072 -1.10860618 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11757993 + --------------------------------------------------- + free energy TOTEN = -19.44159548 eV + + energy without entropy = -19.44159548 + + +----------------------------------------- Iteration 2( 28) --------------------------------------- + + + POT+DIJ: cpu time 0.4463: real time 0.4495 + HAMIL1: cpu time 2.4475: real time 2.4615 + LRDIAG: cpu time 1.5632: real time 1.5725 + LRDIIS: cpu time 9.3256: real time 9.3800 + LRDIAG: cpu time 1.4949: real time 1.5033 + MIXING: cpu time 0.0249: real time 0.0251 + -------------------------------------------- + LOOP: cpu time 15.9022: real time 15.9956 + + Broyden mixing: + rms(total) = 0.29364E-05 rms(broyden)= 0.29148E-05 + rms(prec ) = 0.31390E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8505 + 2.9147 2.5278 2.1958 2.1958 1.5221 1.5221 1.1383 0.9543 0.8066 0.8066 + 0.8106 0.8106 0.7525 0.6095 0.3688 0.3688 0.3476 0.3476 0.2112 0.2112 + 0.1664 0.1664 0.0519 0.0987 0.1036 0.1036 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752174 + -V(xc)+E(xc) XCENC = 2.14488166 + PAW double counting = 1.06723116 -1.10860663 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11758216 + --------------------------------------------------- + free energy TOTEN = -19.44159770 eV + + energy without entropy = -19.44159770 + + +----------------------------------------- Iteration 2( 29) --------------------------------------- + + + POT+DIJ: cpu time 0.4495: real time 0.4523 + HAMIL1: cpu time 2.5961: real time 2.6107 + LRDIAG: cpu time 1.5509: real time 1.5604 + LRDIIS: cpu time 9.2244: real time 9.2784 + LRDIAG: cpu time 1.5390: real time 1.5476 + MIXING: cpu time 0.0259: real time 0.0261 + -------------------------------------------- + LOOP: cpu time 15.9397: real time 16.0333 + + Broyden mixing: + rms(total) = 0.48449E-05 rms(broyden)= 0.48336E-05 + rms(prec ) = 0.51747E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8229 + 2.9150 2.5172 2.2002 2.2002 1.5169 1.5169 1.1605 0.9459 0.8170 0.8170 + 0.8126 0.8126 0.7533 0.6128 0.3523 0.3523 0.3529 0.3529 0.2371 0.2371 + 0.1577 0.1577 0.0995 0.0995 0.1200 0.0415 0.0595 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752179 + -V(xc)+E(xc) XCENC = 2.14488172 + PAW double counting = 1.06723040 -1.10860578 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11755917 + --------------------------------------------------- + free energy TOTEN = -19.44157462 eV + + energy without entropy = -19.44157462 + + +----------------------------------------- Iteration 2( 30) --------------------------------------- + + + POT+DIJ: cpu time 0.4412: real time 0.4440 + HAMIL1: cpu time 2.4208: real time 2.4354 + LRDIAG: cpu time 1.6483: real time 1.6577 + LRDIIS: cpu time 9.2993: real time 9.3506 + LRDIAG: cpu time 1.5347: real time 1.5431 + MIXING: cpu time 0.0244: real time 0.0245 + -------------------------------------------- + LOOP: cpu time 15.9241: real time 16.0144 + + Broyden mixing: + rms(total) = 0.29888E-05 rms(broyden)= 0.29724E-05 + rms(prec ) = 0.32219E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7962 + 2.9164 2.5085 2.1980 2.1980 1.5059 1.5059 1.1735 0.8307 0.8307 0.9384 + 0.8210 0.8210 0.7563 0.6140 0.3577 0.3577 0.3384 0.3384 0.2468 0.2468 + 0.1518 0.1518 0.0958 0.0958 0.1166 0.0396 0.0685 0.0685 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752181 + -V(xc)+E(xc) XCENC = 2.14488178 + PAW double counting = 1.06723089 -1.10860627 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11761703 + --------------------------------------------------- + free energy TOTEN = -19.44163245 eV + + energy without entropy = -19.44163245 + + +----------------------------------------- Iteration 2( 31) --------------------------------------- + + + POT+DIJ: cpu time 0.4244: real time 0.4270 + HAMIL1: cpu time 2.6769: real time 2.6931 + LRDIAG: cpu time 1.5875: real time 1.5963 + LRDIIS: cpu time 9.3952: real time 9.4476 + LRDIAG: cpu time 1.5016: real time 1.5100 + MIXING: cpu time 0.0314: real time 0.0316 + -------------------------------------------- + LOOP: cpu time 16.2200: real time 16.3127 + + Broyden mixing: + rms(total) = 0.32939E-05 rms(broyden)= 0.32799E-05 + rms(prec ) = 0.35621E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7803 + 2.9130 2.5367 2.1870 2.1870 1.5237 1.5237 1.1500 0.8707 0.8707 0.9522 + 0.8056 0.8056 0.7480 0.6174 0.4030 0.4030 0.3722 0.3067 0.2610 0.2610 + 0.1586 0.1586 0.1520 0.0786 0.0786 0.0336 0.0597 0.1048 0.1048 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752182 + -V(xc)+E(xc) XCENC = 2.14488182 + PAW double counting = 1.06723074 -1.10860618 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11757144 + --------------------------------------------------- + free energy TOTEN = -19.44158688 eV + + energy without entropy = -19.44158688 + + +----------------------------------------- Iteration 2( 32) --------------------------------------- + + + POT+DIJ: cpu time 0.4830: real time 0.4863 + HAMIL1: cpu time 2.5505: real time 2.5647 + LRDIAG: cpu time 1.5214: real time 1.5297 + LRDIIS: cpu time 9.3265: real time 9.3776 + LRDIAG: cpu time 1.6479: real time 1.6568 + MIXING: cpu time 0.0289: real time 0.0291 + -------------------------------------------- + LOOP: cpu time 16.1239: real time 16.2136 + + Broyden mixing: + rms(total) = 0.30898E-05 rms(broyden)= 0.30754E-05 + rms(prec ) = 0.33553E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7577 + 2.9139 2.5411 2.1779 2.1779 1.4986 1.4986 1.1734 0.8758 0.8758 0.9474 + 0.8154 0.8154 0.7513 0.6169 0.4136 0.4136 0.3490 0.3490 0.2433 0.2433 + 0.1687 0.1687 0.0846 0.0846 0.1435 0.1150 0.1150 0.0330 0.0629 0.0629 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42752186 + -V(xc)+E(xc) XCENC = 2.14488170 + PAW double counting = 1.06723073 -1.10860625 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11756577 + --------------------------------------------------- + free energy TOTEN = -19.44158144 eV + + energy without entropy = -19.44158144 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : -0.000 40.931 -0.000 + dielectric tensor component 2 : -0.000 6.958 -0.000 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.1006: real time 0.1011 + FORNL : cpu time 1.8491: real time 1.8598 + STRESS: cpu time 5.6982: real time 5.7315 + FORCOR: cpu time 0.2660: real time 0.2675 + OFIELD: cpu time 0.0007: real time 0.0007 + FORLOC: cpu time 0.1036: real time 0.1041 + FORNL : cpu time 1.7266: real time 1.7368 + STRESS: cpu time 5.6575: real time 5.6910 + FORCOR: cpu time 0.2827: real time 0.2844 + OFIELD: cpu time 0.0007: real time 0.0007 + FORNLD: cpu time 5.9227: real time 5.9568 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) + ----------------------------------------------------------------------------- + -0.00050 -0.43802 0.00147 ( -0.00000 0.02290 0.00000) + -0.43801 -0.00095 0.04107 ( 0.02290 -0.00000 -0.00427) + 0.00143 0.04113 0.00092 ( 0.00000 -0.00427 -0.00000) + + PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) + 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-1.12269 0.00001 ( -0.63485 6.00000) + 9.48070 9.48070 2.80551 -0.00083 -1.12127 0.00140 ( -0.63483 6.00000) + ----------------------------------------------------------------------------------------- + total drift (improves with k-points): 0.00011 0.00066 0.00011 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.8182: real time 0.8228 + HAMIL1: cpu time 3.1447: real time 3.3093 + LRDIAG: cpu time 1.5371: real time 1.5539 + LRDIIS: cpu time 4.8546: real time 4.8850 + LRDIAG: cpu time 1.5765: real time 1.5862 + -------------------------------------------- + LOOP: cpu time 11.9337: real time 12.1607 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.49363691 + --------------------------------------------------- + free energy TOTEN = -16.49363691 eV + + energy without entropy = -16.49363691 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4399: real time 0.4430 + HAMIL1: cpu time 2.4266: real time 2.4412 + LRDIAG: cpu time 1.5552: real time 1.5648 + LRDIIS: cpu time 4.0399: real time 4.0639 + LRDIAG: cpu time 1.5239: real time 1.5326 + MIXING: cpu time 0.0113: real time 0.0114 + -------------------------------------------- + LOOP: cpu time 10.5319: real time 10.5957 + + Broyden mixing: + rms(total) = 0.77252E+00 rms(broyden)= 0.77122E+00 + rms(prec ) = 0.94633E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.39407255 + --------------------------------------------------- + free energy TOTEN = -19.39407255 eV + + energy without entropy = -19.39407255 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4413: real time 0.4441 + HAMIL1: cpu time 2.6200: real time 2.6350 + LRDIAG: cpu time 1.6034: real time 1.6135 + LRDIIS: cpu time 6.6004: real time 6.6402 + LRDIAG: cpu time 1.5167: real time 1.5255 + MIXING: cpu time 0.0119: real time 0.0120 + -------------------------------------------- + LOOP: cpu time 13.3335: real time 13.4139 + + Broyden mixing: + rms(total) = 0.43839E+00 rms(broyden)= 0.43812E+00 + rms(prec ) = 0.50798E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8414 + 0.8414 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.54421325 + -V(xc)+E(xc) XCENC = 0.39287315 + PAW double counting = 0.94546673 -0.98182327 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.23200234 + --------------------------------------------------- + free energy TOTEN = -18.41969897 eV + + energy without entropy = -18.41969897 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4395: real time 0.4423 + HAMIL1: cpu time 2.6095: real time 2.6244 + LRDIAG: cpu time 1.5883: real time 1.5972 + LRDIIS: cpu time 5.3465: real time 5.3778 + LRDIAG: cpu time 1.6207: real time 1.6293 + MIXING: cpu time 0.0123: real time 0.0124 + -------------------------------------------- + LOOP: cpu time 12.2108: real time 12.2813 + + Broyden mixing: + rms(total) = 0.22684E+00 rms(broyden)= 0.22682E+00 + rms(prec ) = 0.26125E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4240 + 0.7824 2.0655 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.66946510 + -V(xc)+E(xc) XCENC = 0.74930823 + PAW double counting = 0.70625833 -0.74493847 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.14371822 + --------------------------------------------------- + free energy TOTEN = -18.10255523 eV + + energy without entropy = -18.10255523 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4367: real time 0.4395 + HAMIL1: cpu time 2.3797: real time 2.3937 + LRDIAG: cpu time 1.5712: real time 1.5798 + LRDIIS: cpu time 5.5907: real time 5.6212 + LRDIAG: cpu time 1.4902: real time 1.4984 + MIXING: cpu time 0.0117: real time 0.0118 + -------------------------------------------- + LOOP: cpu time 12.0129: real time 12.0808 + + Broyden mixing: + rms(total) = 0.75130E-01 rms(broyden)= 0.75078E-01 + rms(prec ) = 0.90906E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4170 + 2.3805 0.9352 0.9352 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.33661883 + -V(xc)+E(xc) XCENC = 1.77071451 + PAW double counting = 1.01424088 -1.06916177 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97816391 + --------------------------------------------------- + free energy TOTEN = -17.59898912 eV + + energy without entropy = -17.59898912 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4232: real time 0.4259 + HAMIL1: cpu time 2.7408: real time 2.7578 + LRDIAG: cpu time 1.5239: real time 1.5323 + LRDIIS: cpu time 6.2398: real time 6.2749 + LRDIAG: cpu time 1.5506: real time 1.5590 + MIXING: cpu time 0.0128: real time 0.0129 + -------------------------------------------- + LOOP: cpu time 13.0713: real time 13.1466 + + Broyden mixing: + rms(total) = 0.24443E-01 rms(broyden)= 0.24434E-01 + rms(prec ) = 0.27100E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4263 + 2.5871 1.4860 0.8161 0.8161 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.49763536 + -V(xc)+E(xc) XCENC = 2.01440673 + PAW double counting = 1.13515431 -1.19024389 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.94498275 + --------------------------------------------------- + free energy TOTEN = -17.48330096 eV + + energy without entropy = -17.48330096 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4389: real time 0.4417 + HAMIL1: cpu time 2.3211: real time 2.3352 + LRDIAG: cpu time 1.6670: real time 1.6763 + LRDIIS: cpu time 6.2766: real time 6.3123 + LRDIAG: cpu time 1.5424: real time 1.5510 + MIXING: cpu time 0.0127: real time 0.0128 + -------------------------------------------- + LOOP: cpu time 12.8328: real time 12.9071 + + Broyden mixing: + rms(total) = 0.23195E-01 rms(broyden)= 0.23180E-01 + rms(prec ) = 0.28749E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3978 + 2.6072 1.8162 0.9347 0.9347 0.6961 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.54022332 + -V(xc)+E(xc) XCENC = 2.10139480 + PAW double counting = 1.14301310 -1.19675648 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.95608937 + --------------------------------------------------- + free energy TOTEN = -17.44866126 eV + + energy without entropy = -17.44866126 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4381: real time 0.4409 + HAMIL1: cpu time 2.5816: real time 2.5963 + LRDIAG: cpu time 1.4862: real time 1.4948 + LRDIIS: cpu time 6.5738: real time 6.6107 + LRDIAG: cpu time 1.5444: real time 1.5524 + MIXING: cpu time 0.0138: real time 0.0139 + -------------------------------------------- + LOOP: cpu time 13.2143: real time 13.2891 + + Broyden mixing: + rms(total) = 0.36647E-02 rms(broyden)= 0.36471E-02 + rms(prec ) = 0.40231E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4172 + 2.6742 1.8895 1.3476 0.9417 0.9417 0.7085 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52560274 + -V(xc)+E(xc) XCENC = 2.11173891 + PAW double counting = 1.10373985 -1.15649685 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97787744 + --------------------------------------------------- + free energy TOTEN = -17.44449827 eV + + energy without entropy = -17.44449827 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4423: real time 0.4451 + HAMIL1: cpu time 2.6251: real time 2.6402 + LRDIAG: cpu time 1.5817: real time 1.5901 + LRDIIS: cpu time 6.9718: real time 7.0117 + LRDIAG: cpu time 1.5177: real time 1.5258 + MIXING: cpu time 0.0138: real time 0.0139 + -------------------------------------------- + LOOP: cpu time 13.7045: real time 13.7829 + + Broyden mixing: + rms(total) = 0.24423E-02 rms(broyden)= 0.24388E-02 + rms(prec ) = 0.28948E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4330 + 2.6733 2.3846 1.5271 0.9468 0.9468 0.8272 0.7250 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52852359 + -V(xc)+E(xc) XCENC = 2.12373274 + PAW double counting = 1.10234213 -1.15538592 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98189054 + --------------------------------------------------- + free energy TOTEN = -17.43972519 eV + + energy without entropy = -17.43972519 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4411: real time 0.4439 + HAMIL1: cpu time 2.5846: real time 2.5985 + LRDIAG: cpu time 1.5830: real time 1.5915 + LRDIIS: cpu time 7.9579: real time 8.0026 + LRDIAG: cpu time 1.4800: real time 1.4882 + MIXING: cpu time 0.0143: real time 0.0144 + -------------------------------------------- + LOOP: cpu time 14.6101: real time 14.6920 + + Broyden mixing: + rms(total) = 0.81134E-03 rms(broyden)= 0.81117E-03 + rms(prec ) = 0.96146E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4185 + 2.5814 2.5814 1.5925 0.9845 0.9845 0.7189 0.9523 0.9523 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52917207 + -V(xc)+E(xc) XCENC = 2.12639671 + PAW double counting = 1.10210282 -1.15517738 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98301500 + --------------------------------------------------- + free energy TOTEN = -17.43886492 eV + + energy without entropy = -17.43886492 + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4348: real time 0.4376 + HAMIL1: cpu time 2.4708: real time 2.4846 + LRDIAG: cpu time 1.5591: real time 1.5678 + LRDIIS: cpu time 8.0672: real time 8.1120 + LRDIAG: cpu time 1.5983: real time 1.6071 + MIXING: cpu time 0.0147: real time 0.0148 + -------------------------------------------- + LOOP: cpu time 14.6620: real time 14.7442 + + Broyden mixing: + rms(total) = 0.35052E-03 rms(broyden)= 0.34986E-03 + rms(prec ) = 0.41045E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4398 + 2.6813 2.6813 1.9178 1.3775 0.9761 0.9761 0.8998 0.7076 0.7402 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52952488 + -V(xc)+E(xc) XCENC = 2.12671471 + PAW double counting = 1.10209774 -1.15517150 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98290684 + --------------------------------------------------- + free energy TOTEN = -17.43879076 eV + + energy without entropy = -17.43879076 + + +----------------------------------------- Iteration 3( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4292: real time 0.4318 + HAMIL1: cpu time 2.4745: real time 2.4879 + LRDIAG: cpu time 1.4943: real time 1.5027 + LRDIIS: cpu time 6.6418: real time 6.6873 + LRDIAG: cpu time 1.3269: real time 1.3373 + MIXING: cpu time 0.0147: real time 0.0401 + -------------------------------------------- + LOOP: cpu time 12.8673: real time 12.9766 + + Broyden mixing: + rms(total) = 0.10342E-03 rms(broyden)= 0.10338E-03 + rms(prec ) = 0.12599E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4055 + 2.8932 2.4987 1.9846 1.4236 0.9801 0.9801 0.9477 0.9477 0.7233 0.6757 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52987987 + -V(xc)+E(xc) XCENC = 2.12764302 + PAW double counting = 1.10174430 -1.15480977 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98309239 + --------------------------------------------------- + free energy TOTEN = -17.43839471 eV + + energy without entropy = -17.43839471 + + +----------------------------------------- Iteration 3( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.3559: real time 0.3581 + HAMIL1: cpu time 2.0479: real time 2.0627 + LRDIAG: cpu time 1.3401: real time 1.3481 + LRDIIS: cpu time 7.0929: real time 7.1430 + LRDIAG: cpu time 1.3274: real time 1.3351 + MIXING: cpu time 0.0138: real time 0.0139 + -------------------------------------------- + LOOP: cpu time 12.6330: real time 12.7302 + + Broyden mixing: + rms(total) = 0.39379E-04 rms(broyden)= 0.39309E-04 + rms(prec ) = 0.45976E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3819 + 2.9196 2.4510 1.9909 1.4143 1.4143 0.9813 0.9813 0.8622 0.8622 0.7179 + 0.6054 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52997078 + -V(xc)+E(xc) XCENC = 2.12793946 + PAW double counting = 1.10169863 -1.15476117 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98315826 + --------------------------------------------------- + free energy TOTEN = -17.43825213 eV + + energy without entropy = -17.43825213 + + +----------------------------------------- Iteration 3( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.3659: real time 0.3683 + HAMIL1: cpu time 2.0339: real time 2.0477 + LRDIAG: cpu time 1.3481: real time 1.3559 + LRDIIS: cpu time 6.9748: real time 7.0226 + LRDIAG: cpu time 1.3350: real time 1.3425 + MIXING: cpu time 0.0135: real time 0.0136 + -------------------------------------------- + LOOP: cpu time 12.5195: real time 12.6032 + + Broyden mixing: + rms(total) = 0.19033E-04 rms(broyden)= 0.19019E-04 + rms(prec ) = 0.22318E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3931 + 2.9394 2.4319 2.0714 2.0714 1.3791 0.9863 0.9863 0.9373 0.9373 0.7371 + 0.7037 0.5353 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000915 + -V(xc)+E(xc) XCENC = 2.12800114 + PAW double counting = 1.10177798 -1.15484091 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98313526 + --------------------------------------------------- + free energy TOTEN = -17.43820620 eV + + energy without entropy = -17.43820620 + + +----------------------------------------- Iteration 3( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.3640: real time 0.3663 + HAMIL1: cpu time 2.0415: real time 2.0546 + LRDIAG: cpu time 1.3457: real time 1.3533 + LRDIIS: cpu time 7.2737: real time 7.3233 + LRDIAG: cpu time 1.3248: real time 1.3322 + MIXING: cpu time 0.0142: real time 0.0143 + -------------------------------------------- + LOOP: cpu time 12.8581: real time 12.9422 + + Broyden mixing: + rms(total) = 0.12496E-04 rms(broyden)= 0.12468E-04 + rms(prec ) = 0.15039E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3521 + 2.9370 2.4394 2.1396 2.1396 1.3893 0.9844 0.9844 0.9559 0.9559 0.7757 + 0.7094 0.7015 0.4651 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53001198 + -V(xc)+E(xc) XCENC = 2.12800662 + PAW double counting = 1.10183055 -1.15489212 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98316210 + --------------------------------------------------- + free energy TOTEN = -17.43822902 eV + + energy without entropy = -17.43822902 + + +----------------------------------------- Iteration 3( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.3659: real time 0.3680 + HAMIL1: cpu time 2.0160: real time 2.0285 + LRDIAG: cpu time 1.3401: real time 1.3475 + LRDIIS: cpu time 6.9945: real time 7.0393 + LRDIAG: cpu time 1.3207: real time 1.3281 + MIXING: cpu time 0.0149: real time 0.0150 + -------------------------------------------- + LOOP: cpu time 12.5203: real time 12.5984 + + Broyden mixing: + rms(total) = 0.51294E-05 rms(broyden)= 0.51037E-05 + rms(prec ) = 0.57036E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3230 + 2.9379 2.5183 2.2743 2.0274 1.3859 0.9845 0.9845 1.1250 0.9121 0.9121 + 0.7123 0.7647 0.5899 0.3935 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000887 + -V(xc)+E(xc) XCENC = 2.12800163 + PAW double counting = 1.10182969 -1.15489124 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98314147 + --------------------------------------------------- + free energy TOTEN = -17.43821026 eV + + energy without entropy = -17.43821026 + + +----------------------------------------- Iteration 3( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.3628: real time 0.3649 + HAMIL1: cpu time 2.0342: real time 2.0470 + LRDIAG: cpu time 1.3530: real time 1.3605 + LRDIIS: cpu time 7.3029: real time 7.3489 + LRDIAG: cpu time 1.3324: real time 1.3397 + MIXING: cpu time 0.0159: real time 0.0160 + -------------------------------------------- + LOOP: cpu time 12.8623: real time 12.9421 + + Broyden mixing: + rms(total) = 0.55918E-05 rms(broyden)= 0.55813E-05 + rms(prec ) = 0.62355E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2779 + 2.9396 2.5865 2.3150 1.9734 1.4759 1.1143 0.9819 0.9819 0.9119 0.9119 + 0.7094 0.7279 0.7279 0.5018 0.3097 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000734 + -V(xc)+E(xc) XCENC = 2.12799981 + PAW double counting = 1.10182840 -1.15488973 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98316611 + --------------------------------------------------- + free energy TOTEN = -17.43823498 eV + + energy without entropy = -17.43823498 + + +----------------------------------------- Iteration 3( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.3653: real time 0.3675 + HAMIL1: cpu time 2.0723: real time 2.0855 + LRDIAG: cpu time 1.3617: real time 1.3692 + LRDIIS: cpu time 7.0533: real time 7.0982 + LRDIAG: cpu time 1.3111: real time 1.3181 + MIXING: cpu time 0.0156: real time 0.0157 + -------------------------------------------- + LOOP: cpu time 12.6867: real time 12.7656 + + Broyden mixing: + rms(total) = 0.39947E-05 rms(broyden)= 0.39841E-05 + rms(prec ) = 0.42782E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2253 + 2.9404 2.6419 2.3161 1.9532 1.4651 1.1871 0.9789 0.9789 0.8801 0.8801 + 0.6610 0.6610 0.7094 0.6483 0.4519 0.2515 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000827 + -V(xc)+E(xc) XCENC = 2.12800034 + PAW double counting = 1.10183000 -1.15489152 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98318460 + --------------------------------------------------- + free energy TOTEN = -17.43825405 eV + + energy without entropy = -17.43825405 + + +----------------------------------------- Iteration 3( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.3667: real time 0.3688 + HAMIL1: cpu time 2.0220: real time 2.0339 + LRDIAG: cpu time 1.3420: real time 1.3495 + LRDIIS: cpu time 7.3891: real time 7.4346 + LRDIAG: cpu time 1.3089: real time 1.3158 + MIXING: cpu time 0.0164: real time 0.0165 + -------------------------------------------- + LOOP: cpu time 12.9365: real time 13.0145 + + Broyden mixing: + rms(total) = 0.50045E-05 rms(broyden)= 0.49975E-05 + rms(prec ) = 0.54162E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1663 + 2.9389 2.6665 2.3155 1.9613 1.4783 1.1781 0.9794 0.9794 0.8626 0.8626 + 0.7123 0.6775 0.6775 0.5577 0.3967 0.3967 0.1869 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000825 + -V(xc)+E(xc) XCENC = 2.12800021 + PAW double counting = 1.10182904 -1.15489056 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98315841 + --------------------------------------------------- + free energy TOTEN = -17.43822796 eV + + energy without entropy = -17.43822796 + + +----------------------------------------- Iteration 3( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.3667: real time 0.3689 + HAMIL1: cpu time 2.0485: real time 2.0606 + LRDIAG: cpu time 1.3309: real time 1.3381 + LRDIIS: cpu time 7.2256: real time 7.2711 + LRDIAG: cpu time 1.3046: real time 1.3117 + MIXING: cpu time 0.0167: real time 0.0167 + -------------------------------------------- + LOOP: cpu time 12.7648: real time 12.8427 + + Broyden mixing: + rms(total) = 0.35432E-05 rms(broyden)= 0.35331E-05 + rms(prec ) = 0.38125E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1190 + 2.9464 2.6461 2.3180 1.9701 1.4656 1.2113 0.9783 0.9783 0.8706 0.8706 + 0.7131 0.7105 0.7105 0.5625 0.3651 0.3651 0.3250 0.1344 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000826 + -V(xc)+E(xc) XCENC = 2.12800009 + PAW double counting = 1.10183023 -1.15489185 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98318514 + --------------------------------------------------- + free energy TOTEN = -17.43825493 eV + + energy without entropy = -17.43825493 + + +----------------------------------------- Iteration 3( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.3678: real time 0.3700 + HAMIL1: cpu time 2.0197: real time 2.0319 + LRDIAG: cpu time 1.3380: real time 1.3454 + LRDIIS: cpu time 7.5124: real time 7.5579 + LRDIAG: cpu time 1.3095: real time 1.3167 + MIXING: cpu time 0.0171: real time 0.0172 + -------------------------------------------- + LOOP: cpu time 13.0636: real time 13.1421 + + Broyden mixing: + rms(total) = 0.37415E-05 rms(broyden)= 0.37324E-05 + rms(prec ) = 0.40706E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0722 + 2.9488 2.6414 2.3224 1.9822 1.4671 1.2027 0.9786 0.9786 0.8628 0.8628 + 0.7143 0.7247 0.7247 0.4930 0.4320 0.4320 0.2431 0.2431 0.1183 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000852 + -V(xc)+E(xc) XCENC = 2.12800073 + PAW double counting = 1.10182965 -1.15489138 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98315652 + --------------------------------------------------- + free energy TOTEN = -17.43822603 eV + + energy without entropy = -17.43822603 + + +----------------------------------------- Iteration 3( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.3613: real time 0.3634 + HAMIL1: cpu time 2.0383: real time 2.0503 + LRDIAG: cpu time 1.3371: real time 1.3443 + LRDIIS: cpu time 7.2868: real time 7.3310 + LRDIAG: cpu time 1.3137: real time 1.3206 + MIXING: cpu time 0.0190: real time 0.0191 + -------------------------------------------- + LOOP: cpu time 12.8434: real time 12.9199 + + Broyden mixing: + rms(total) = 0.33140E-05 rms(broyden)= 0.33034E-05 + rms(prec ) = 0.35558E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0268 + 2.9506 2.6383 2.3203 1.9866 1.4546 1.2294 0.9782 0.9782 0.8661 0.8661 + 0.7143 0.7284 0.7284 0.5178 0.4143 0.4143 0.2480 0.2480 0.0792 0.1755 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000868 + -V(xc)+E(xc) XCENC = 2.12800101 + PAW double counting = 1.10183005 -1.15489170 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98319242 + --------------------------------------------------- + free energy TOTEN = -17.43826173 eV + + energy without entropy = -17.43826173 + + +----------------------------------------- Iteration 3( 23) --------------------------------------- + + + POT+DIJ: cpu time 0.3652: real time 0.3674 + HAMIL1: cpu time 2.0426: real time 2.0549 + LRDIAG: cpu time 1.3365: real time 1.3436 + LRDIIS: cpu time 7.5656: real time 7.6105 + LRDIAG: cpu time 1.3142: real time 1.3211 + MIXING: cpu time 0.0182: real time 0.0184 + -------------------------------------------- + LOOP: cpu time 13.1493: real time 13.2269 + + Broyden mixing: + rms(total) = 0.40428E-05 rms(broyden)= 0.40347E-05 + rms(prec ) = 0.43308E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9867 + 2.9508 2.6456 2.3243 1.9867 1.4506 1.2150 0.9787 0.9787 0.8608 0.8608 + 0.7136 0.6726 0.6726 0.5120 0.5120 0.4776 0.2439 0.2439 0.0799 0.1700 + 0.1700 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000868 + -V(xc)+E(xc) XCENC = 2.12800105 + PAW double counting = 1.10182923 -1.15489091 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98316825 + --------------------------------------------------- + free energy TOTEN = -17.43823756 eV + + energy without entropy = -17.43823756 + + +----------------------------------------- Iteration 3( 24) --------------------------------------- + + + POT+DIJ: cpu time 0.3679: real time 0.3702 + HAMIL1: cpu time 2.0379: real time 2.0498 + LRDIAG: cpu time 1.3327: real time 1.3401 + LRDIIS: cpu time 7.3579: real time 7.4037 + LRDIAG: cpu time 1.3059: real time 1.3134 + MIXING: cpu time 0.0188: real time 0.0189 + -------------------------------------------- + LOOP: cpu time 12.8991: real time 12.9780 + + Broyden mixing: + rms(total) = 0.35087E-05 rms(broyden)= 0.34995E-05 + rms(prec ) = 0.37126E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9472 + 2.9511 2.6490 2.3233 1.9837 1.4469 1.2263 0.9782 0.9782 0.8629 0.8629 + 0.7132 0.6762 0.6762 0.5169 0.5169 0.4884 0.2528 0.2528 0.1602 0.1602 + 0.0525 0.1095 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000871 + -V(xc)+E(xc) XCENC = 2.12800112 + PAW double counting = 1.10182911 -1.15489074 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98316464 + --------------------------------------------------- + free energy TOTEN = -17.43823386 eV + + energy without entropy = -17.43823386 + + +----------------------------------------- Iteration 3( 25) --------------------------------------- + + + POT+DIJ: cpu time 0.3644: real time 0.3667 + HAMIL1: cpu time 2.0385: real time 2.0510 + LRDIAG: cpu time 1.3301: real time 1.3371 + LRDIIS: cpu time 7.7109: real time 7.7565 + LRDIAG: cpu time 1.3160: real time 1.3229 + MIXING: cpu time 0.0198: real time 0.0199 + -------------------------------------------- + LOOP: cpu time 13.2579: real time 13.3362 + + Broyden mixing: + rms(total) = 0.36728E-05 rms(broyden)= 0.36624E-05 + rms(prec ) = 0.38998E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9063 + 2.9512 2.6486 2.3235 1.9838 1.4470 1.2266 0.9782 0.9782 0.8631 0.8631 + 0.7132 0.6771 0.6771 0.5145 0.5145 0.4879 0.2545 0.2545 0.1612 0.1612 + 0.0052 0.1087 0.0522 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000871 + -V(xc)+E(xc) XCENC = 2.12800110 + PAW double counting = 1.10182892 -1.15489056 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98316453 + --------------------------------------------------- + free energy TOTEN = -17.43823378 eV + + energy without entropy = -17.43823378 + + +----------------------------------------- Iteration 3( 26) --------------------------------------- + + + POT+DIJ: cpu time 0.3634: real time 0.3654 + HAMIL1: cpu time 2.0228: real time 2.0345 + LRDIAG: cpu time 1.3400: real time 1.3473 + LRDIIS: cpu time 7.4401: real time 7.4842 + LRDIAG: cpu time 1.3221: real time 1.3293 + MIXING: cpu time 0.0198: real time 0.0200 + -------------------------------------------- + LOOP: cpu time 12.9903: real time 13.0659 + + Broyden mixing: + rms(total) = 0.34868E-05 rms(broyden)= 0.34764E-05 + rms(prec ) = 0.36799E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8690 + 2.9511 2.6485 2.3234 1.9839 1.4468 1.2265 0.9782 0.9782 0.8631 0.8631 + 0.7132 0.6770 0.6770 0.5149 0.5149 0.4876 0.2539 0.2539 0.1615 0.1615 + 0.0067 0.0084 0.1091 0.0532 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000872 + -V(xc)+E(xc) XCENC = 2.12800115 + PAW double counting = 1.10182886 -1.15489051 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98318687 + --------------------------------------------------- + free energy TOTEN = -17.43825609 eV + + energy without entropy = -17.43825609 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : 0.158 -0.000 36.902 + dielectric tensor component 3 : 0.023 -0.000 6.371 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.0886: real time 0.0890 + FORNL : cpu time 1.5323: real time 1.5420 + STRESS: cpu time 4.5963: real time 4.6240 + FORCOR: cpu time 0.2444: real time 0.2457 + OFIELD: cpu time 0.0006: real time 0.0006 + FORLOC: 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-0.00015 -0.00001 -2.86994 + ion 96 + 1 -1.12108 0.00790 -0.00320 + 2 -0.00029 -5.53423 -0.00239 + 3 -0.00057 -0.00596 -2.89621 + ion 97 + 1 -1.12654 -0.01016 -0.00387 + 2 -0.00004 -5.53895 -0.00211 + 3 -0.00025 -0.00602 -2.89140 + ion 98 + 1 -1.13671 -0.00002 -0.05937 + 2 0.00001 -5.57118 -0.00000 + 3 0.00072 0.00000 -2.90877 + ion 99 + 1 -1.12653 0.01012 -0.00389 + 2 0.00004 -5.53896 0.00214 + 3 -0.00028 0.00600 -2.89143 + ion 100 + 1 -5.53680 -0.00310 0.01218 + 2 0.00140 -1.12605 0.00181 + 3 0.00064 0.00035 -2.89380 + ion 101 + 1 -5.57178 0.00001 0.04808 + 2 0.00001 -1.12180 -0.00000 + 3 0.02263 0.00000 -2.92751 + ion 102 + 1 -5.53676 0.00309 0.01224 + 2 -0.00141 -1.12605 -0.00180 + 3 0.00068 -0.00034 -2.89377 + ion 103 + 1 -5.54147 -0.00193 -0.00085 + 2 -0.00242 -1.12335 0.00038 + 3 -0.00319 -0.00001 -2.89444 + ion 104 + 1 -5.53755 -0.00003 -0.04968 + 2 -0.00001 -1.12196 0.00001 + 3 -0.02108 0.00001 -2.88138 + ion 105 + 1 -5.54139 0.00194 -0.00087 + 2 0.00244 -1.12334 -0.00038 + 3 -0.00322 -0.00001 -2.89443 + ion 106 + 1 -5.53338 -0.00348 0.01109 + 2 0.00084 -1.12127 -0.00140 + 3 0.00232 0.00007 -2.89381 + ion 107 + 1 -5.47807 -0.00001 0.03609 + 2 -0.00000 -1.12270 0.00000 + 3 0.02036 -0.00001 -2.85512 + ion 108 + 1 -5.53344 0.00348 0.01108 + 2 -0.00083 -1.12128 0.00140 + 3 0.00228 -0.00007 -2.89382 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 2013.3123: real time 2052.4829 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 266717. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19548. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 2027.133 + User time (sec): 1958.649 + System time (sec): 68.484 + Elapsed time (sec): 2086.962 + + Maximum memory used (kb): 1087692. + Average memory used (kb): N/A + + Minor page faults: 3935970 + Major page faults: 1 + Voluntary context switches: 127599 diff --git a/test/data/TiO2/Ti5_m0.1y_OUTCAR b/test/data/TiO2/Ti5_m0.1y_OUTCAR new file mode 100644 index 0000000..3c603c2 --- /dev/null +++ b/test/data/TiO2/Ti5_m0.1y_OUTCAR @@ -0,0 +1,9449 @@ + vasp.6.3.0 20Jan22 (build Mar 29 2022 16:24:06) complex + + executed on Bridges2 date 2023.01.10 17:42:34 + running on 32 total cores + distrk: each k-point on 4 cores, 8 groups + distr: one band on NCORE= 1 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ICHARG = 2 + LWAVE = .FALSE. + LCHARG = .FALSE. + LVTOT = .FALSE. + NCORE = 1 + KPAR = 8 + EDIFF = 1E-7 + NELM = 80 + PREC = Normal + LREAL = Auto + NELMIN = 4 + ENCUT = 400.0 eV + ISPIN = 1 + ISMEAR = 0 + SIGMA = 0.10 + NSW = 0 + LEPSILON = .TRUE. + LPEAD = .TRUE. + ISYM = 0 + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| For optimal performance we recommend to set | +| NCORE = 2 up to number-of-cores-per-socket | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient on modern | +| multi-core architectures or massively parallel machines. Do your | +| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | +| Unfortunately you need to use the default for GW and RPA | +| calculations (for HF NCORE is supported but not extensively tested | +| yet). | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + VRHFIN =Ti: d3 s1 + LEXCH = PE + EATOM = 1042.5995 eV, 76.6289 Ry + + TITEL = PAW_PBE Ti_pv 07Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 47.880; ZVAL = 10.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 222.335; ENMIN = 166.751 eV + RCLOC = 1.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 482.848 + DEXC = 0.000 + RMAX = 2.564 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.538 radius for radial grids + RDEPT = 1.952 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -4865.3608 2.0000 + 2 0 0.50 -533.1368 2.0000 + 2 1 1.50 -440.5031 6.0000 + 3 0 0.50 -59.3186 2.0000 + 3 1 1.50 -35.7012 6.0000 + 3 2 2.50 -1.9157 3.0000 + 4 0 0.50 -3.7291 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -35.7012140 23 2.300 + 1 -1.3605826 23 2.300 + 2 -1.9156996 23 2.500 + 2 -0.4063033 23 2.500 + 0 -3.7290856 23 2.500 + 0 20.4087390 23 2.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.51 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 10.129 4.216 0.12E-04 0.72E-04 0.60E-07 + 1 9 10.129 5.422 0.84E-04 0.21E-03 0.15E-06 + 2 8 10.129 72.084 0.33E-03 0.35E-04 0.17E-06 + 2 8 10.129 65.965 0.33E-03 0.37E-04 0.17E-06 + 0 9 10.129 41.531 0.17E-03 0.19E-03 0.81E-07 + 0 9 10.129 16.290 0.12E-03 0.14E-03 0.64E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 24.76 + optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry + Optimized for a Real-space Cutoff 1.38 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 + 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 + 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 + 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 + PAW_PBE Ti_pv 07Sep2000 : + energy of atom 1 EATOM=-1042.5995 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Gamma in fractional coordinates (k-lattice) + 0.500000000 0.500000000 0.500000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + -0.250000 -0.250000 0.250000 2.000000 + 0.250000 -0.250000 0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.021974 0.021974 0.026029 2.000000 + -0.021974 0.021974 0.026029 2.000000 + -0.021974 -0.021974 0.026029 2.000000 + 0.021974 -0.021974 0.026029 2.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 8 k-points in 1st BZ + the following 8 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.250000 0.250000 0.250000 0.12500000 1 t-inv F + -0.250000 0.250000 0.250000 0.12500000 2 t-inv F + -0.250000 -0.250000 0.250000 0.12500000 3 t-inv F + 0.250000 -0.250000 0.250000 0.12500000 4 t-inv F + -0.250000 -0.250000 -0.250000 0.12500000 1 t-inv T + 0.250000 -0.250000 -0.250000 0.12500000 2 t-inv T + 0.250000 0.250000 -0.250000 0.12500000 3 t-inv T + -0.250000 0.250000 -0.250000 0.12500000 4 t-inv T + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 476 + number of dos NEDOS = 301 number of ions NIONS = 108 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 150528 + max r-space proj IRMAX = 1791 max aug-charges IRDMAX= 4900 + dimension x,y,z NGX = 56 NGY = 56 NGZ = 48 + dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 96 + support grid NGXF= 112 NGYF= 112 NGZF= 96 + ions per type = 36 72 + NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.31 a.u. + NGXF,Y,Z is equivalent to a cutoff of 16.37, 16.37, 16.62 a.u. + + SYSTEM = unknown system + POSCAR = Ti4 O8 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.55 18.55 15.66*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 80; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00050 -0.00050 + Ionic relaxation + EDIFFG = 0.1E-05 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.296E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 47.88 16.00 + Ionic Valenz + ZVAL = 10.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 792.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.53E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 11.51 77.68 + Fermi-wavevector in a.u.,A,eV,Ry = 1.408670 2.662001 26.998745 1.984352 + Thomas-Fermi vector in A = 2.530804 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= T determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + PEAD related settings: + LPEAD = T switch on PEAD + IPEAD = 4 finite difference order for dpsi/dk + LCALCPOL = F calculate macroscopic polarization + LCALCEPS = F calculate dielectric tensor + EFIELD_PEAD= 0.0000 0.0000 0.0000 + SKIP_EDOTP = F + LRPA = F + SKIP_SCF = F + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 80 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 1243.14 + direct lattice vectors reciprocal lattice vectors + 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 0.000000000 + 0.000000000 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 + 0.000000000 0.000000000 9.604574204 0.000000000 0.000000000 0.104117057 + + length of vectors + 11.376843452 11.376843452 9.604574204 0.087897843 0.087897843 0.104117057 + + + + k-points in units of 2pi/SCALE and weight: K-Points + 0.02197446 0.02197446 0.02602926 0.250 + -0.02197446 0.02197446 0.02602926 0.250 + -0.02197446 -0.02197446 0.02602926 0.250 + 0.02197446 -0.02197446 0.02602926 0.250 + + k-points in reciprocal lattice and weights: K-Points + 0.25000000 0.25000000 0.25000000 0.250 + -0.25000000 0.25000000 0.25000000 0.250 + -0.25000000 -0.25000000 0.25000000 0.250 + 0.25000000 -0.25000000 0.25000000 0.250 + + position of ions in fractional coordinates (direct lattice) + 0.16666667 0.16666667 0.50000000 + 0.16666667 0.50000000 0.50000000 + 0.16666667 0.83333331 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plane-waves: 22590 + maximum index in each direction: + IXMAX= 18 IYMAX= 18 IZMAX= 15 + IXMIN= -18 IYMIN= -18 IZMIN= -15 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 266717. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19548. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 37 NGY = 37 NGZ = 31 + (NGX =112 NGY =112 NGZ = 96) + gives a total of 42439 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 792.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1743 + Maximum index for augmentation-charges 1189 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.165 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.4803: real time 0.4835 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.1925: real time 0.1999 + SETDIJ: cpu time 0.0107: real time 0.0128 + EDDAV: cpu time 11.7643: real time 11.9810 + DOS: cpu time 0.0032: real time 0.0057 + -------------------------------------------- + LOOP: cpu time 11.9706: real time 12.1993 + + eigenvalue-minimisations : 3824 + total energy-change (2. order) : 0.1155964E+05 (-0.3305622E+05) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18841.62124442 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446899 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.15230692 + eigenvalues EBANDS = 3589.22418031 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 11559.63857367 eV + + energy without entropy = 11559.79088060 energy(sigma->0) = 11559.71472713 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 11.7850: real time 11.8972 + DOS: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 11.7859: real time 11.8980 + + eigenvalue-minimisations : 3808 + total energy-change (2. order) :-0.9986651E+04 (-0.9555773E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18841.62124442 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446899 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.28588808 + eigenvalues EBANDS = -6397.29318626 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 1572.98762594 eV + + energy without entropy = 1573.27351402 energy(sigma->0) = 1573.13056998 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 13.2859: real time 13.4100 + DOS: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 13.2867: real time 13.4107 + + eigenvalue-minimisations : 4416 + total energy-change (2. order) :-0.2641785E+04 (-0.2570027E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18841.62124442 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446899 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9039.36405998 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1068.79735970 eV + + energy without entropy = -1068.79735970 energy(sigma->0) = -1068.79735970 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 14.9976: real time 15.1359 + DOS: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 14.9984: real time 15.1366 + + eigenvalue-minimisations : 5048 + total energy-change (2. order) :-0.2047306E+03 (-0.2036960E+03) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18841.62124442 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446899 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9244.09463514 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1273.52793485 eV + + energy without entropy = -1273.52793485 energy(sigma->0) = -1273.52793485 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 14.8020: real time 14.9371 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 0.2380: real time 0.2448 + MIXING: cpu time 0.0111: real time 0.0152 + -------------------------------------------- + LOOP: cpu time 15.0522: real time 15.1980 + + eigenvalue-minimisations : 5016 + total energy-change (2. order) :-0.5115816E+01 (-0.5106512E+01) + number of electron 792.0003054 magnetization + augmentation part 202.2534345 magnetization + + Broyden mixing: + rms(total) = 0.17248E+02 rms(broyden)= 0.17247E+02 + rms(prec ) = 0.19185E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18841.62124442 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86446899 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9249.21045128 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1278.64375100 eV + + energy without entropy = -1278.64375100 energy(sigma->0) = -1278.64375100 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.1773: real time 0.1790 + SETDIJ: cpu time 0.0136: real time 0.0137 + EDDAV: cpu time 14.6019: real time 14.7313 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 0.2532: real time 0.2566 + MIXING: cpu time 0.0114: real time 0.0170 + -------------------------------------------- + LOOP: cpu time 15.0584: real time 15.1988 + + eigenvalue-minimisations : 4968 + total energy-change (2. order) : 0.3023540E+03 (-0.1976539E+03) + number of electron 792.0002460 magnetization + augmentation part 214.1088161 magnetization + + Broyden mixing: + rms(total) = 0.53118E+01 rms(broyden)= 0.53068E+01 + rms(prec ) = 0.58383E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9656 + 0.9656 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -19066.74539157 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3337.89984544 + PAW double counting = 68263.04620071 -68495.38765692 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8647.12572205 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -976.28973928 eV + + energy without entropy = -976.28973928 energy(sigma->0) = -976.28973928 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.1769: real time 0.1789 + SETDIJ: cpu time 0.0091: real time 0.0091 + EDDAV: cpu time 15.5438: real time 15.6867 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 0.2380: real time 0.2429 + MIXING: cpu time 0.0112: real time 0.0113 + -------------------------------------------- + LOOP: cpu time 15.9799: real time 16.1298 + + eigenvalue-minimisations : 5336 + total energy-change (2. order) : 0.4285350E+01 (-0.2858859E+02) + number of electron 792.0002650 magnetization + augmentation part 207.3387657 magnetization + + Broyden mixing: + rms(total) = 0.45936E+01 rms(broyden)= 0.45933E+01 + rms(prec ) = 0.47859E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8455 + 0.7380 2.9530 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18909.46631707 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3318.67083138 + PAW double counting = 75271.99660206 -75515.35359950 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8769.87489095 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -972.00438897 eV + + energy without entropy = -972.00438897 energy(sigma->0) = -972.00438897 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.1693: real time 0.1713 + SETDIJ: cpu time 0.0167: real time 0.0169 + EDDAV: cpu time 14.8272: real time 14.9597 + DOS: cpu time 0.0011: real time 0.0011 + CHARGE: cpu time 0.2366: real time 0.2397 + MIXING: cpu time 0.0125: real time 0.0126 + -------------------------------------------- + LOOP: cpu time 15.2633: real time 15.4013 + + eigenvalue-minimisations : 5032 + total energy-change (2. order) :-0.1034695E+00 (-0.1103541E+02) + number of electron 792.0002585 magnetization + augmentation part 215.5714786 magnetization + + Broyden mixing: + rms(total) = 0.33686E+01 rms(broyden)= 0.33684E+01 + rms(prec ) = 0.36660E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2325 + 2.1644 0.9324 0.6007 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18531.96403103 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3303.85977207 + PAW double counting = 93895.18747637 -94210.82772397 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9060.38633697 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -972.10785844 eV + + energy without entropy = -972.10785844 energy(sigma->0) = -972.10785844 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.1651: real time 0.1665 + SETDIJ: cpu time 0.0200: real time 0.0201 + EDDAV: cpu time 14.9850: real time 15.1192 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 0.2370: real time 0.2400 + MIXING: cpu time 0.0121: real time 0.0121 + -------------------------------------------- + LOOP: cpu time 15.4202: real time 15.5589 + + eigenvalue-minimisations : 5072 + total energy-change (2. order) : 0.5556835E+01 (-0.3471086E+01) + number of electron 792.0002633 magnetization + augmentation part 211.4571485 magnetization + + Broyden mixing: + rms(total) = 0.24686E+00 rms(broyden)= 0.24610E+00 + rms(prec ) = 0.27121E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2424 + 2.2113 1.0671 1.0671 0.6239 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18677.91434116 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3308.81911847 + PAW double counting = 88576.22222320 -88872.48135906 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8933.21965013 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.55102358 eV + + energy without entropy = -966.55102358 energy(sigma->0) = -966.55102358 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.1796: real time 0.1816 + SETDIJ: cpu time 0.0103: real time 0.0103 + EDDAV: cpu time 15.4023: real time 15.5401 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 0.2352: real time 0.2384 + MIXING: cpu time 0.0125: real time 0.0126 + -------------------------------------------- + LOOP: cpu time 15.8407: real time 15.9840 + + eigenvalue-minimisations : 5264 + total energy-change (2. order) :-0.5825521E-01 (-0.9511437E-01) + number of electron 792.0002623 magnetization + augmentation part 211.5803087 magnetization + + Broyden mixing: + rms(total) = 0.24218E+00 rms(broyden)= 0.24215E+00 + rms(prec ) = 0.26803E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3284 + 2.5279 1.8386 1.0237 0.6865 0.5656 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18711.56462551 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3311.32140297 + PAW double counting = 88932.21200596 -89232.32970672 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8898.27134058 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.60927879 eV + + energy without entropy = -966.60927879 energy(sigma->0) = -966.60927879 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.1772: real time 0.1795 + SETDIJ: cpu time 0.0106: real time 0.0106 + EDDAV: cpu time 13.8735: real time 14.0015 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2344: real time 0.2360 + MIXING: cpu time 0.0123: real time 0.0124 + -------------------------------------------- + LOOP: cpu time 14.3085: real time 14.4406 + + eigenvalue-minimisations : 4624 + total energy-change (2. order) :-0.1263928E-01 (-0.1602065E-01) + number of electron 792.0002620 magnetization + augmentation part 211.4216496 magnetization + + Broyden mixing: + rms(total) = 0.15082E+00 rms(broyden)= 0.15081E+00 + rms(prec ) = 0.18277E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2844 + 2.5286 1.8079 1.0864 1.0864 0.6222 0.5749 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18741.41008583 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3313.20241848 + PAW double counting = 89222.87109896 -89525.63475679 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8867.67357800 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.62191807 eV + + energy without entropy = -966.62191807 energy(sigma->0) = -966.62191807 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.1733: real time 0.1755 + SETDIJ: cpu time 0.0117: real time 0.0118 + EDDAV: cpu time 15.4763: real time 15.6139 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2486: real time 0.2513 + MIXING: cpu time 0.0137: real time 0.0138 + -------------------------------------------- + LOOP: cpu time 15.9244: real time 16.0669 + + eigenvalue-minimisations : 5296 + total energy-change (2. order) : 0.2559147E-01 (-0.2855846E-01) + number of electron 792.0002627 magnetization + augmentation part 211.1771566 magnetization + + Broyden mixing: + rms(total) = 0.56082E-01 rms(broyden)= 0.56001E-01 + rms(prec ) = 0.64436E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2451 + 2.5778 1.6323 1.6323 0.9973 0.6982 0.5890 0.5890 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18738.27167322 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.65732585 + PAW double counting = 89225.01639956 -89526.82436935 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.19699455 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59632660 eV + + energy without entropy = -966.59632660 energy(sigma->0) = -966.59632660 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.1738: real time 0.1759 + SETDIJ: cpu time 0.0101: real time 0.0104 + EDDAV: cpu time 15.4359: real time 15.5730 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.2315: real time 0.2331 + MIXING: cpu time 0.0127: real time 0.0127 + -------------------------------------------- + LOOP: cpu time 15.8645: real time 16.0057 + + eigenvalue-minimisations : 5280 + total energy-change (2. order) : 0.9369097E-03 (-0.1433575E-02) + number of electron 792.0002626 magnetization + augmentation part 211.2263194 magnetization + + Broyden mixing: + rms(total) = 0.23035E-01 rms(broyden)= 0.23029E-01 + rms(prec ) = 0.27848E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2113 + 2.5593 1.7167 1.7167 1.0107 0.7449 0.7449 0.6114 0.5858 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18737.70828943 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.65896176 + PAW double counting = 89263.34057298 -89565.12547909 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.78414102 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59538969 eV + + energy without entropy = -966.59538969 energy(sigma->0) = -966.59538969 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.1725: real time 0.1747 + SETDIJ: cpu time 0.0129: real time 0.0130 + EDDAV: cpu time 15.4391: real time 15.5741 + DOS: cpu time 0.0006: real time 0.0005 + CHARGE: cpu time 0.2377: real time 0.2393 + MIXING: cpu time 0.0131: real time 0.0132 + -------------------------------------------- + LOOP: cpu time 15.8759: real time 16.0149 + + eigenvalue-minimisations : 5304 + total energy-change (2. order) : 0.1030341E-03 (-0.1091043E-03) + number of electron 792.0002626 magnetization + augmentation part 211.2218736 magnetization + + Broyden mixing: + rms(total) = 0.18149E-01 rms(broyden)= 0.18148E-01 + rms(prec ) = 0.21501E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2519 + 2.5108 2.0157 2.0157 1.0174 0.9608 0.9608 0.6506 0.5760 0.5592 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18739.07872448 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.73673030 + PAW double counting = 89241.93121122 -89543.59964632 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8870.60784248 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59528666 eV + + energy without entropy = -966.59528666 energy(sigma->0) = -966.59528666 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.1722: real time 0.1744 + SETDIJ: cpu time 0.0162: real time 0.0163 + EDDAV: cpu time 15.5750: real time 15.7105 + DOS: cpu time 0.0031: real time 0.0031 + CHARGE: cpu time 0.2503: real time 0.2518 + MIXING: cpu time 0.0135: real time 0.0136 + -------------------------------------------- + LOOP: cpu time 16.0303: real time 16.1698 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) : 0.3895165E-04 (-0.1307027E-03) + number of electron 792.0002625 magnetization + augmentation part 211.2317885 magnetization + + Broyden mixing: + rms(total) = 0.82349E-02 rms(broyden)= 0.82312E-02 + rms(prec ) = 0.99230E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2389 + 2.6955 2.3738 2.0390 0.9424 0.9424 0.8268 0.8268 0.6063 0.5679 0.5679 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18740.21734478 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.80429848 + PAW double counting = 89227.82128948 -89529.33650868 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.68996731 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59524771 eV + + energy without entropy = -966.59524771 energy(sigma->0) = -966.59524771 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.1754: real time 0.1776 + SETDIJ: cpu time 0.0096: real time 0.0097 + EDDAV: cpu time 15.2924: real time 15.4261 + DOS: cpu time 0.0037: real time 0.0037 + CHARGE: cpu time 0.2526: real time 0.2543 + MIXING: cpu time 0.0141: real time 0.0142 + -------------------------------------------- + LOOP: cpu time 15.7477: real time 15.8856 + + eigenvalue-minimisations : 5224 + total energy-change (2. order) : 0.3536209E-04 (-0.7687517E-04) + number of electron 792.0002625 magnetization + augmentation part 211.2448995 magnetization + + Broyden mixing: + rms(total) = 0.49765E-02 rms(broyden)= 0.49729E-02 + rms(prec ) = 0.57209E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2264 + 2.7868 2.4331 1.8699 0.8914 0.8914 1.0339 1.0339 0.7969 0.6121 0.6121 + 0.5289 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18740.62389595 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.83925998 + PAW double counting = 89230.63194470 -89532.13060463 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.33490155 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.59521235 eV + + energy without entropy = -966.59521235 energy(sigma->0) = -966.59521235 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.1748: real time 0.1770 + SETDIJ: cpu time 0.0145: real time 0.0146 + EDDAV: cpu time 15.4920: real time 15.6261 + DOS: cpu time 0.0038: real time 0.0038 + CHARGE: cpu time 0.2326: real time 0.2341 + MIXING: cpu time 0.0140: real time 0.0141 + -------------------------------------------- + LOOP: cpu time 15.9318: real time 16.0697 + + eigenvalue-minimisations : 5312 + total energy-change (2. order) : 0.3860827E-05 (-0.1791346E-04) + number of electron 792.0002625 magnetization + augmentation part 211.2415018 magnetization + + Broyden mixing: + rms(total) = 0.22320E-02 rms(broyden)= 0.22297E-02 + rms(prec ) = 0.27497E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1788 + 2.8789 2.3675 1.9183 1.0784 1.0784 0.8929 0.8929 0.6546 0.6546 0.6196 + 0.5551 0.5551 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18740.88505258 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.85192790 + PAW double 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:-0.3614114E-05 (-0.2093084E-05) + number of electron 792.0002625 magnetization + augmentation part 211.2428078 magnetization + + Broyden mixing: + rms(total) = 0.27639E-02 rms(broyden)= 0.27637E-02 + rms(prec ) = 0.32836E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1822 + 2.9461 2.3463 1.8986 1.3076 1.0696 0.8320 0.8320 0.9107 0.9107 0.6493 + 0.5829 0.5829 0.4996 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.85276338 + -Hartree energ DENC = -18740.85638639 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.84996407 + PAW double counting = 89229.10519073 -89530.61791663 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.09904898 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy 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2.80551 -0.011705 -0.006006 0.003141 + 9.48070 9.48070 2.80551 0.012376 -0.002542 -0.003586 + ----------------------------------------------------------------------------------- + total drift: 0.000014 -0.000145 -0.000021 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -966.59520537 eV + + energy without entropy= -966.59520537 energy(sigma->0) = -966.59520537 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.1863: real time 0.1882 + + +-------------------------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| Linear response in principle supports LREAL = Auto (or | +| LREAL=.TRUE.). However, in some cases we have found that the | +| real-space projection is not sufficiently accurate. | +| I strongly recommend that you switch it off by setting | +| LREAL=.FALSE. | +| | + ----------------------------------------------------------------------------- + + Linear response reoptimize wavefunctions + Linear response to external field (no local field effect), progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.3931: real time 0.3964 + HAMIL1: cpu time 9.2393: real time 18.1516 + LRDIAG: cpu time 1.4099: real time 1.8163 + LRDIIS: cpu time 4.3517: real time 4.3880 + LRDIAG: cpu time 1.3416: real time 1.3528 + -------------------------------------------- + LOOP: cpu time 16.8063: real time 26.1772 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.78648464 + --------------------------------------------------- + free energy TOTEN = -16.78648464 eV + + energy without entropy = -16.78648464 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.5707: real time 0.5752 + HAMIL1: cpu time 2.1011: real time 2.1177 + LRDIAG: cpu time 1.3524: real time 1.3627 + LRDIIS: cpu time 3.3859: real time 3.4131 + LRDIAG: cpu time 1.3638: real time 1.3738 + -------------------------------------------- + LOOP: cpu time 8.8028: real time 8.8728 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.55069245 + --------------------------------------------------- + free energy TOTEN = -20.55069245 eV + + energy without entropy = -20.55069245 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3794: real time 0.3823 + HAMIL1: cpu time 2.0680: real time 2.0835 + LRDIAG: cpu time 1.3685: real time 1.3786 + LRDIIS: cpu time 3.4592: real time 3.4857 + LRDIAG: cpu time 1.3522: real time 1.3621 + -------------------------------------------- + LOOP: cpu time 8.6591: real time 8.7252 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.96839496 + --------------------------------------------------- + free energy TOTEN = -20.96839496 eV + + energy without entropy = -20.96839496 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3780: real time 0.3806 + HAMIL1: cpu time 2.1010: real time 2.1166 + LRDIAG: cpu time 1.3764: real time 1.3870 + LRDIIS: cpu time 3.9725: real time 4.0027 + LRDIAG: cpu time 1.3485: real time 1.3588 + -------------------------------------------- + LOOP: cpu time 9.2073: real time 9.2780 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98851607 + --------------------------------------------------- + free energy TOTEN = -20.98851607 eV + + energy without entropy = -20.98851607 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3760: real time 0.3787 + HAMIL1: cpu time 2.0918: real time 2.1069 + LRDIAG: cpu time 1.3707: real time 1.3804 + LRDIIS: cpu time 4.1185: real time 4.1500 + LRDIAG: cpu time 1.3512: real time 1.3605 + -------------------------------------------- + LOOP: cpu time 9.3358: real time 9.4057 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99099527 + --------------------------------------------------- + free energy TOTEN = -20.99099527 eV + + energy without entropy = -20.99099527 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3739: real time 0.3766 + HAMIL1: cpu time 2.1032: real time 2.1185 + LRDIAG: cpu time 1.3769: real time 1.3863 + LRDIIS: cpu time 4.2616: real time 4.2943 + LRDIAG: cpu time 1.3503: real time 1.3596 + -------------------------------------------- + LOOP: cpu time 9.4943: real time 9.5650 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99117954 + --------------------------------------------------- + free energy TOTEN = -20.99117954 eV + + energy without entropy = -20.99117954 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3743: real time 0.3770 + HAMIL1: cpu time 2.1230: real time 2.1382 + LRDIAG: cpu time 1.3835: real time 1.3939 + LRDIIS: cpu time 4.4819: real time 4.5148 + LRDIAG: cpu time 1.3545: real time 1.3643 + -------------------------------------------- + LOOP: cpu time 9.7425: real time 9.8145 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99118738 + --------------------------------------------------- + free energy TOTEN = -20.99118738 eV + + energy without entropy = -20.99118738 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3777: real time 0.3803 + HAMIL1: cpu time 2.1004: real time 2.1150 + LRDIAG: cpu time 1.3691: real time 1.3784 + LRDIIS: cpu time 5.2685: real time 5.3086 + LRDIAG: cpu time 1.3561: real time 1.3657 + -------------------------------------------- + LOOP: cpu time 10.4964: real time 10.5739 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99118830 + --------------------------------------------------- + free energy TOTEN = -20.99118830 eV + + energy without entropy = -20.99118830 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3839: real time 0.3866 + HAMIL1: cpu time 2.0945: real time 2.1092 + LRDIAG: cpu time 1.3764: real time 1.3862 + LRDIIS: cpu time 5.5436: real time 5.5853 + LRDIAG: cpu time 1.3602: real time 1.3696 + -------------------------------------------- + LOOP: cpu time 10.7793: real time 10.8588 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99118846 + --------------------------------------------------- + free energy TOTEN = -20.99118846 eV + + energy without entropy = -20.99118846 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3759: real time 0.3785 + HAMIL1: cpu time 2.0839: real time 2.0986 + LRDIAG: cpu time 1.3787: real time 1.3892 + LRDIIS: cpu time 5.7544: real time 5.7969 + LRDIAG: cpu time 1.3523: real time 1.3614 + -------------------------------------------- + LOOP: cpu time 10.9784: real time 11.0580 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99118848 + --------------------------------------------------- + free energy TOTEN = -20.99118848 eV + + energy without entropy = -20.99118848 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 41.982 -0.000 0.000 + dielectric tensor component 1 : 7.111 -0.000 0.000 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.7647: real time 0.9227 + HAMIL1: cpu time 3.8308: real time 3.9579 + LRDIAG: cpu time 1.6261: real time 1.9158 + LRDIIS: cpu time 4.2659: real time 4.3010 + LRDIAG: cpu time 1.3795: real time 1.3899 + -------------------------------------------- + LOOP: cpu time 11.8713: real time 12.4939 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.77690724 + --------------------------------------------------- + free energy TOTEN = -16.77690724 eV + + energy without entropy = -16.77690724 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.3823: real time 0.3852 + HAMIL1: cpu time 2.0877: real time 2.1038 + LRDIAG: cpu time 1.4005: real time 1.4109 + LRDIIS: cpu time 3.2818: real time 3.3082 + LRDIAG: cpu time 1.3811: real time 1.3902 + -------------------------------------------- + LOOP: cpu time 8.5373: real time 8.6035 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.55167951 + --------------------------------------------------- + free energy TOTEN = -20.55167951 eV + + energy without entropy = -20.55167951 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3788: real time 0.3814 + HAMIL1: cpu time 2.1002: real time 2.1154 + LRDIAG: cpu time 1.3925: real time 1.4026 + LRDIIS: cpu time 3.4339: real time 3.4601 + LRDIAG: cpu time 1.3644: real time 1.3735 + -------------------------------------------- + LOOP: cpu time 8.6770: real time 8.7416 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.96379142 + --------------------------------------------------- + free energy TOTEN = -20.96379142 eV + + energy without entropy = -20.96379142 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3782: real time 0.3808 + HAMIL1: cpu time 2.1092: real time 2.1249 + LRDIAG: cpu time 1.4011: real time 1.4105 + LRDIIS: cpu time 3.9165: real time 3.9466 + LRDIAG: cpu time 1.3741: real time 1.3831 + -------------------------------------------- + LOOP: cpu time 9.1858: real time 9.2542 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98465310 + --------------------------------------------------- + free energy TOTEN = -20.98465310 eV + + energy without entropy = -20.98465310 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3772: real time 0.3800 + HAMIL1: cpu time 2.0960: real time 2.1109 + LRDIAG: cpu time 1.4060: real time 1.4154 + LRDIIS: cpu time 4.1442: real time 4.1765 + LRDIAG: cpu time 1.3759: real time 1.3852 + -------------------------------------------- + LOOP: cpu time 9.4001: real time 9.4701 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98717877 + --------------------------------------------------- + free energy TOTEN = -20.98717877 eV + + energy without entropy = -20.98717877 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3815: real time 0.3841 + HAMIL1: cpu time 2.0939: real time 2.1088 + LRDIAG: cpu time 1.4054: real time 1.4156 + LRDIIS: cpu time 4.2029: real time 4.2343 + LRDIAG: cpu time 1.3801: real time 1.3897 + -------------------------------------------- + LOOP: cpu time 9.4648: real time 9.5344 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98735536 + --------------------------------------------------- + free energy TOTEN = -20.98735536 eV + + energy without entropy = -20.98735536 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3804: real time 0.3831 + HAMIL1: cpu time 2.0827: real time 2.0978 + LRDIAG: cpu time 1.4099: real time 1.4195 + LRDIIS: cpu time 4.4361: real time 4.4694 + LRDIAG: cpu time 1.3819: real time 1.3918 + -------------------------------------------- + LOOP: cpu time 9.6915: real time 9.7629 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98736372 + --------------------------------------------------- + free energy TOTEN = -20.98736372 eV + + energy without entropy = -20.98736372 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3804: real time 0.3833 + HAMIL1: cpu time 2.0876: real time 2.1023 + LRDIAG: cpu time 1.3998: real time 1.4099 + LRDIIS: cpu time 5.1198: real time 5.1584 + LRDIAG: cpu time 1.3656: real time 1.3746 + -------------------------------------------- + LOOP: cpu time 10.3607: real time 10.4372 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98736469 + --------------------------------------------------- + free energy TOTEN = -20.98736469 eV + + energy without entropy = -20.98736469 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3749: real time 0.3775 + HAMIL1: cpu time 2.1001: real time 2.1147 + LRDIAG: cpu time 1.4089: real time 1.4189 + LRDIIS: cpu time 5.4928: real time 5.5341 + LRDIAG: cpu time 1.3694: real time 1.3785 + -------------------------------------------- + LOOP: cpu time 10.7592: real time 10.8382 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98736485 + --------------------------------------------------- + free energy TOTEN = -20.98736485 eV + + energy without entropy = -20.98736485 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3775: real time 0.3802 + HAMIL1: cpu time 2.1133: real time 2.1283 + LRDIAG: cpu time 1.3913: real time 1.4006 + LRDIIS: cpu time 5.5937: real time 5.6355 + LRDIAG: cpu time 1.3741: real time 1.3840 + -------------------------------------------- + LOOP: cpu time 10.8557: real time 10.9348 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98736488 + --------------------------------------------------- + free energy TOTEN = -20.98736488 eV + + energy without entropy = -20.98736488 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : -0.000 41.975 -0.133 + dielectric tensor component 2 : -0.000 7.110 -0.019 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.5975: real time 0.6022 + HAMIL1: cpu time 3.2213: real time 3.3857 + LRDIAG: cpu time 1.3936: real time 1.4100 + LRDIIS: cpu time 3.9665: real time 4.0004 + LRDIAG: cpu time 1.3785: real time 1.3886 + -------------------------------------------- + LOOP: cpu time 10.5656: real time 10.7977 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.49362747 + --------------------------------------------------- + free energy TOTEN = -16.49362747 eV + + energy without entropy = -16.49362747 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.3770: real time 0.3797 + HAMIL1: cpu time 2.0857: real time 2.1017 + LRDIAG: cpu time 1.4026: real time 1.4126 + LRDIIS: cpu time 3.2594: real time 3.2853 + LRDIAG: cpu time 1.3763: real time 1.3859 + -------------------------------------------- + LOOP: cpu time 8.5118: real time 8.5767 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.39517655 + --------------------------------------------------- + free energy TOTEN = -19.39517655 eV + + energy without entropy = -19.39517655 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3786: real time 0.3812 + HAMIL1: cpu time 2.0877: real time 2.1031 + LRDIAG: cpu time 1.4023: real time 1.4125 + LRDIIS: cpu time 3.3620: real time 3.3883 + LRDIAG: cpu time 1.3788: real time 1.3882 + -------------------------------------------- + LOOP: cpu time 8.6107: real time 8.6756 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.58414162 + --------------------------------------------------- + free energy TOTEN = -19.58414162 eV + + energy without entropy = -19.58414162 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3783: real time 0.3809 + HAMIL1: cpu time 2.1098: real time 2.1254 + LRDIAG: cpu time 1.4039: real time 1.4140 + LRDIIS: cpu time 3.9730: real time 4.0034 + LRDIAG: cpu time 1.3882: real time 1.3979 + -------------------------------------------- + LOOP: cpu time 9.2536: real time 9.3231 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59410009 + --------------------------------------------------- + free energy TOTEN = -19.59410009 eV + + energy without entropy = -19.59410009 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3801: real time 0.3827 + HAMIL1: cpu time 2.0899: real time 2.1046 + LRDIAG: cpu time 1.4022: real time 1.4120 + LRDIIS: cpu time 4.0966: real time 4.1274 + LRDIAG: cpu time 1.3789: real time 1.3885 + -------------------------------------------- + LOOP: cpu time 9.3493: real time 9.4180 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59497394 + --------------------------------------------------- + free energy TOTEN = -19.59497394 eV + + energy without entropy = -19.59497394 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3801: real time 0.3827 + HAMIL1: cpu time 2.0803: real time 2.0949 + LRDIAG: cpu time 1.4010: real time 1.4104 + LRDIIS: cpu time 4.1331: real time 4.1642 + LRDIAG: cpu time 1.3830: real time 1.3925 + -------------------------------------------- + LOOP: cpu time 9.3780: real time 9.4465 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59504660 + --------------------------------------------------- + free energy TOTEN = -19.59504660 eV + + energy without entropy = -19.59504660 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3793: real time 0.3821 + HAMIL1: cpu time 2.0970: real time 2.1121 + LRDIAG: cpu time 1.4039: real time 1.4137 + LRDIIS: cpu time 4.1683: real time 4.1990 + LRDIAG: cpu time 1.3666: real time 1.3761 + -------------------------------------------- + LOOP: cpu time 9.4286: real time 9.4975 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59505052 + --------------------------------------------------- + free energy TOTEN = -19.59505052 eV + + energy without entropy = -19.59505052 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3798: real time 0.3824 + HAMIL1: cpu time 2.1090: real time 2.1239 + LRDIAG: cpu time 1.3813: real time 1.3906 + LRDIIS: cpu time 4.7960: real time 4.8311 + LRDIAG: cpu time 1.3756: real time 1.3849 + -------------------------------------------- + LOOP: cpu time 10.0423: real time 10.1147 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59505096 + --------------------------------------------------- + free energy TOTEN = -19.59505096 eV + + energy without entropy = -19.59505096 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3773: real time 0.3799 + HAMIL1: cpu time 2.0571: real time 2.0710 + LRDIAG: cpu time 1.4023: real time 1.4115 + LRDIIS: cpu time 5.2735: real time 5.3133 + LRDIAG: cpu time 1.3791: real time 1.3889 + -------------------------------------------- + LOOP: cpu time 10.4896: real time 10.5659 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59505105 + --------------------------------------------------- + free energy TOTEN = -19.59505105 eV + + energy without entropy = -19.59505105 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3808: real time 0.3838 + HAMIL1: cpu time 2.1117: real time 2.1275 + LRDIAG: cpu time 1.3965: real time 1.4064 + LRDIIS: cpu time 5.4548: real time 5.4951 + LRDIAG: cpu time 1.3749: real time 1.3839 + -------------------------------------------- + LOOP: cpu time 10.7219: real time 10.8003 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59505106 + --------------------------------------------------- + free energy TOTEN = -19.59505106 eV + + energy without entropy = -19.59505106 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.133 39.190 + dielectric tensor component 3 : 0.000 -0.019 6.705 + + +-------------------------------------------------------------------------------------------------------- + + + + + HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) + ------------------------------------------------------ + 7.110953 -0.000011 0.000003 + -0.000008 7.109876 -0.019306 + 0.000003 -0.019308 6.704526 + ------------------------------------------------------ + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.5114: real time 0.5152 + HAMIL1: cpu time 2.5262: real time 2.7035 + LRDIAG: cpu time 1.3991: real time 1.4170 + LRDIIS: cpu time 3.8915: real time 3.9232 + LRDIAG: cpu time 1.3692: real time 1.3790 + -------------------------------------------- + LOOP: cpu time 9.7124: real time 9.9554 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.78648464 + --------------------------------------------------- + free energy TOTEN = -16.78648464 eV + + energy without entropy = -16.78648464 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.3738: real time 0.3765 + HAMIL1: cpu time 2.1117: real time 2.1275 + LRDIAG: cpu time 1.4050: real time 1.4149 + LRDIIS: cpu time 3.2989: real time 3.3241 + LRDIAG: cpu time 1.3818: real time 1.3913 + MIXING: cpu time 0.0115: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 9.1006: real time 9.1754 + + Broyden mixing: + rms(total) = 0.63506E+00 rms(broyden)= 0.63385E+00 + rms(prec ) = 0.72601E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.55069245 + --------------------------------------------------- + free energy TOTEN = -20.55069245 eV + + energy without entropy = -20.55069245 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3821: real time 0.3850 + HAMIL1: cpu time 2.0845: real time 2.1042 + LRDIAG: cpu time 1.3814: real time 1.3978 + LRDIIS: cpu time 3.7196: real time 3.7510 + LRDIAG: cpu time 1.3657: real time 1.3759 + MIXING: cpu time 0.0116: real time 0.0117 + -------------------------------------------- + LOOP: cpu time 9.4951: real time 9.5814 + + Broyden mixing: + rms(total) = 0.35798E+00 rms(broyden)= 0.35788E+00 + rms(prec ) = 0.40934E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0671 + 2.0671 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26142078 + -V(xc)+E(xc) XCENC = 0.33290627 + PAW double counting = 0.23797333 -0.26580484 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.40038956 + --------------------------------------------------- + free energy TOTEN = -20.35673557 eV + + energy without entropy = -20.35673557 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3805: real time 0.3832 + HAMIL1: cpu time 2.1169: real time 2.1331 + LRDIAG: cpu time 1.3978: real time 1.4079 + LRDIIS: cpu time 4.5048: real time 4.5708 + LRDIAG: cpu time 1.3820: real time 1.3915 + MIXING: cpu time 0.0111: real time 0.0112 + -------------------------------------------- + LOOP: cpu time 10.3233: real time 10.4326 + + Broyden mixing: + rms(total) = 0.83832E-01 rms(broyden)= 0.83809E-01 + rms(prec ) = 0.92484E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8290 + 1.3441 2.3140 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.19785332 + -V(xc)+E(xc) XCENC = 1.65144885 + PAW double counting = 0.86713437 -0.91758726 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.02563952 + --------------------------------------------------- + free energy TOTEN = -19.62249688 eV + + energy without entropy = -19.62249688 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3783: real time 0.3810 + HAMIL1: cpu time 2.0952: real time 2.1107 + LRDIAG: cpu time 1.3916: real time 1.4014 + LRDIIS: cpu time 5.0331: real time 5.0715 + LRDIAG: cpu time 1.3712: real time 1.3807 + MIXING: cpu time 0.0123: real time 0.0124 + -------------------------------------------- + LOOP: cpu time 10.8198: real time 10.9006 + + Broyden mixing: + rms(total) = 0.33465E-01 rms(broyden)= 0.33457E-01 + rms(prec ) = 0.36403E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6622 + 2.5748 0.8439 1.5680 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.37120777 + -V(xc)+E(xc) XCENC = 1.98541712 + PAW double counting = 0.98950578 -1.03328757 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.07633554 + --------------------------------------------------- + free energy TOTEN = -19.50590797 eV + + energy without entropy = -19.50590797 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3792: real time 0.3820 + HAMIL1: cpu time 2.0960: real time 2.1114 + LRDIAG: cpu time 1.4000: real time 1.4099 + LRDIIS: cpu time 4.8829: real time 4.9196 + LRDIAG: cpu time 1.3741: real time 1.3841 + MIXING: cpu time 0.0120: real time 0.0121 + -------------------------------------------- + LOOP: cpu time 10.6736: real time 10.7534 + + Broyden mixing: + rms(total) = 0.13555E-01 rms(broyden)= 0.13553E-01 + rms(prec ) = 0.14874E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6564 + 2.7450 1.8597 1.2884 0.7325 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42272340 + -V(xc)+E(xc) XCENC = 2.10228423 + PAW double counting = 1.04312472 -1.08518246 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09460070 + --------------------------------------------------- + free energy TOTEN = -19.45709762 eV + + energy without entropy = -19.45709762 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3768: real time 0.3795 + HAMIL1: cpu time 2.0914: real time 2.1078 + LRDIAG: cpu time 1.3932: real time 1.4026 + LRDIIS: cpu time 4.7941: real time 4.8290 + LRDIAG: cpu time 1.3801: real time 1.3892 + MIXING: cpu time 0.0131: real time 0.0132 + -------------------------------------------- + LOOP: cpu time 10.5732: real time 10.6508 + + Broyden mixing: + rms(total) = 0.31876E-02 rms(broyden)= 0.31865E-02 + rms(prec ) = 0.34977E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5624 + 2.6016 2.1302 1.3785 0.9794 0.7221 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43241428 + -V(xc)+E(xc) XCENC = 2.14566169 + PAW double counting = 1.06716146 -1.10844647 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11201871 + --------------------------------------------------- + free energy TOTEN = -19.44005631 eV + + energy without entropy = -19.44005631 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3806: real time 0.3833 + HAMIL1: cpu time 2.0861: real time 2.1011 + LRDIAG: cpu time 1.3948: real time 1.4043 + LRDIIS: cpu time 6.1888: real time 6.2357 + LRDIAG: cpu time 1.3848: real time 1.3941 + MIXING: cpu time 0.0125: real time 0.0126 + -------------------------------------------- + LOOP: cpu time 11.9623: real time 12.0510 + + Broyden mixing: + rms(total) = 0.17139E-02 rms(broyden)= 0.17135E-02 + rms(prec ) = 0.18789E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5150 + 2.5819 2.2404 1.4278 1.0362 1.0362 0.7675 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42585915 + -V(xc)+E(xc) XCENC = 2.13904126 + PAW double counting = 1.06496048 -1.10627943 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11573582 + --------------------------------------------------- + free energy TOTEN = -19.44387265 eV + + energy without entropy = -19.44387265 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3766: real time 0.3795 + HAMIL1: cpu time 2.0959: real time 2.1114 + LRDIAG: cpu time 1.3831: real time 1.3927 + LRDIIS: cpu time 6.3712: real time 6.4178 + LRDIAG: cpu time 1.3717: real time 1.3811 + MIXING: cpu time 0.0133: real time 0.0134 + -------------------------------------------- + LOOP: cpu time 12.1416: real time 12.2308 + + Broyden mixing: + rms(total) = 0.74347E-03 rms(broyden)= 0.74332E-03 + rms(prec ) = 0.83713E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5927 + 2.8444 2.4526 1.9993 1.3255 1.0064 0.7603 0.7603 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42606163 + -V(xc)+E(xc) XCENC = 2.14086880 + PAW double counting = 1.06557668 -1.10690963 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11690945 + --------------------------------------------------- + free energy TOTEN = -19.44343523 eV + + energy without entropy = -19.44343523 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3774: real time 0.3804 + HAMIL1: cpu time 2.1052: real time 2.1208 + LRDIAG: cpu time 1.3965: real time 1.4059 + LRDIIS: cpu time 5.9359: real time 5.9806 + LRDIAG: cpu time 1.3803: real time 1.3899 + MIXING: cpu time 0.0137: real time 0.0139 + -------------------------------------------- + LOOP: cpu time 11.7237: real time 11.8108 + + Broyden mixing: + rms(total) = 0.18241E-03 rms(broyden)= 0.18237E-03 + rms(prec ) = 0.20913E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5085 + 2.8220 2.4075 1.9606 1.3772 1.0051 0.8224 0.8366 0.8366 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42739815 + -V(xc)+E(xc) XCENC = 2.14449616 + PAW double counting = 1.06706959 -1.10844442 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11778552 + --------------------------------------------------- + free energy TOTEN = -19.44206234 eV + + energy without entropy = -19.44206234 + + +----------------------------------------- Iteration 1( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.3745: real time 0.3770 + HAMIL1: cpu time 2.1023: real time 2.1170 + LRDIAG: cpu time 1.3947: real time 1.4051 + LRDIIS: cpu time 6.6668: real time 6.7174 + LRDIAG: cpu time 1.3782: real time 1.3873 + MIXING: cpu time 0.0137: real time 0.0138 + -------------------------------------------- + LOOP: cpu time 12.4668: real time 12.5588 + + Broyden mixing: + rms(total) = 0.94029E-04 rms(broyden)= 0.93962E-04 + rms(prec ) = 0.10175E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4373 + 2.8179 2.3923 1.9635 1.3820 1.0249 1.0249 0.8173 0.8173 0.6956 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42742867 + -V(xc)+E(xc) XCENC = 2.14462125 + PAW double counting = 1.06710392 -1.10847418 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11789749 + --------------------------------------------------- + free energy TOTEN = -19.44207517 eV + + energy without entropy = -19.44207517 + + +----------------------------------------- Iteration 1( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.3770: real time 0.3796 + HAMIL1: cpu time 2.1005: real time 2.1156 + LRDIAG: cpu time 1.4054: real time 1.4157 + LRDIIS: cpu time 6.3069: real time 6.3537 + LRDIAG: cpu time 1.3675: real time 1.3766 + MIXING: cpu time 0.0136: real time 0.0137 + -------------------------------------------- + LOOP: cpu time 12.1289: real time 12.2182 + + Broyden mixing: + rms(total) = 0.68914E-04 rms(broyden)= 0.68908E-04 + rms(prec ) = 0.73839E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4673 + 2.8253 2.4070 1.9461 1.9461 1.3513 1.1063 0.8304 0.8304 0.7976 0.6327 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42746955 + -V(xc)+E(xc) XCENC = 2.14471476 + PAW double counting = 1.06715672 -1.10852820 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11783676 + --------------------------------------------------- + free energy TOTEN = -19.44196303 eV + + energy without entropy = -19.44196303 + + +----------------------------------------- Iteration 1( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.3775: real time 0.3803 + HAMIL1: cpu time 2.0975: real time 2.1122 + LRDIAG: cpu time 1.3823: real time 1.3926 + LRDIIS: cpu time 6.6571: real time 6.7070 + LRDIAG: cpu time 1.3776: real time 1.3868 + MIXING: cpu time 0.0141: real time 0.0142 + -------------------------------------------- + LOOP: cpu time 12.4378: real time 12.5296 + + Broyden mixing: + rms(total) = 0.31788E-04 rms(broyden)= 0.31781E-04 + rms(prec ) = 0.37492E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4425 + 2.8764 2.4836 2.2956 1.8630 1.4109 1.0030 1.0030 0.8137 0.8137 0.7606 + 0.5443 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42749732 + -V(xc)+E(xc) XCENC = 2.14482764 + PAW double counting = 1.06721393 -1.10858800 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11785713 + --------------------------------------------------- + free energy TOTEN = -19.44190088 eV + + energy without entropy = -19.44190088 + + +----------------------------------------- Iteration 1( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.3776: real time 0.3802 + HAMIL1: cpu time 2.1180: real time 2.1334 + LRDIAG: cpu time 1.4066: real time 1.4164 + LRDIIS: cpu time 6.5576: real time 6.6046 + LRDIAG: cpu time 1.3551: real time 1.3643 + MIXING: cpu time 0.0146: real time 0.0147 + -------------------------------------------- + LOOP: cpu time 12.3794: real time 12.4685 + + Broyden mixing: + rms(total) = 0.93125E-05 rms(broyden)= 0.92807E-05 + rms(prec ) = 0.10267E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3786 + 2.8846 2.5156 2.2609 1.9159 1.3546 0.9546 0.9546 0.8839 0.8839 0.8173 + 0.5958 0.5213 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751995 + -V(xc)+E(xc) XCENC = 2.14487248 + PAW double counting = 1.06723642 -1.10861232 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11792043 + --------------------------------------------------- + free energy TOTEN = -19.44194381 eV + + energy without entropy = -19.44194381 + + +----------------------------------------- Iteration 1( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.3803: real time 0.3831 + HAMIL1: cpu time 2.1006: real time 2.1151 + LRDIAG: cpu time 1.3962: real time 1.4062 + LRDIIS: cpu time 6.9481: real time 6.9990 + LRDIAG: cpu time 1.3724: real time 1.3817 + MIXING: cpu time 0.0153: real time 0.0154 + -------------------------------------------- + LOOP: cpu time 12.7455: real time 12.8376 + + Broyden mixing: + rms(total) = 0.11897E-04 rms(broyden)= 0.11884E-04 + rms(prec ) = 0.13093E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3341 + 2.8901 2.5037 2.2639 1.9143 1.3342 1.1359 1.1359 0.9493 0.7834 0.7834 + 0.7341 0.6020 0.3126 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751618 + -V(xc)+E(xc) XCENC = 2.14487234 + PAW double counting = 1.06723203 -1.10860776 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11779043 + --------------------------------------------------- + free energy TOTEN = -19.44181000 eV + + energy without entropy = -19.44181000 + + +----------------------------------------- Iteration 1( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.3737: real time 0.3763 + HAMIL1: cpu time 2.0926: real time 2.1081 + LRDIAG: cpu time 1.3809: real time 1.3912 + LRDIIS: cpu time 6.8071: real time 6.8567 + LRDIAG: cpu time 1.3660: real time 1.3750 + MIXING: cpu time 0.0149: real time 0.0150 + -------------------------------------------- + LOOP: cpu time 12.5511: real time 12.6431 + + Broyden mixing: + rms(total) = 0.70376E-05 rms(broyden)= 0.70168E-05 + rms(prec ) = 0.75324E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2870 + 2.8769 2.5825 2.2848 1.8259 1.3906 1.3906 1.0261 1.0261 0.7453 0.7453 + 0.7046 0.6303 0.5417 0.2481 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751801 + -V(xc)+E(xc) XCENC = 2.14487488 + PAW double counting = 1.06723244 -1.10860785 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11789570 + --------------------------------------------------- + free energy TOTEN = -19.44191424 eV + + energy without entropy = -19.44191424 + + +----------------------------------------- Iteration 1( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.3789: real time 0.3817 + HAMIL1: cpu time 2.1019: real time 2.1169 + LRDIAG: cpu time 1.3809: real time 1.3911 + LRDIIS: cpu time 7.0539: real time 7.1069 + LRDIAG: cpu time 1.3644: real time 1.3737 + MIXING: cpu time 0.0156: real time 0.0157 + -------------------------------------------- + LOOP: cpu time 12.8323: real time 12.9274 + + Broyden mixing: + rms(total) = 0.92605E-05 rms(broyden)= 0.92429E-05 + rms(prec ) = 0.99530E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2496 + 2.8927 2.5294 2.2685 1.9638 1.4336 1.4336 1.1131 0.9907 0.7774 0.7774 + 0.7441 0.5904 0.5170 0.5170 0.1946 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751778 + -V(xc)+E(xc) XCENC = 2.14487340 + PAW double counting = 1.06722974 -1.10860571 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11790777 + --------------------------------------------------- + free energy TOTEN = -19.44192813 eV + + energy without entropy = -19.44192813 + + +----------------------------------------- Iteration 1( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.3766: real time 0.3795 + HAMIL1: cpu time 2.0821: real time 2.0964 + LRDIAG: cpu time 1.3749: real time 1.3853 + LRDIIS: cpu time 7.0364: real time 7.0900 + LRDIAG: cpu time 1.3599: real time 1.3691 + MIXING: cpu time 0.0166: real time 0.0168 + -------------------------------------------- + LOOP: cpu time 12.7956: real time 12.8923 + + Broyden mixing: + rms(total) = 0.53329E-05 rms(broyden)= 0.53060E-05 + rms(prec ) = 0.57171E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2164 + 2.8921 2.5809 2.2821 1.9624 1.6340 1.4676 1.0281 1.0281 0.7655 0.7655 + 0.7368 0.6488 0.5676 0.5676 0.3620 0.1733 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751831 + -V(xc)+E(xc) XCENC = 2.14487602 + PAW double counting = 1.06723058 -1.10860619 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11789997 + --------------------------------------------------- + free energy TOTEN = -19.44191787 eV + + energy without entropy = -19.44191787 + + +----------------------------------------- Iteration 1( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.3752: real time 0.3786 + HAMIL1: cpu time 2.1151: real time 2.1303 + LRDIAG: cpu time 1.3990: real time 1.4089 + LRDIIS: cpu time 7.2262: real time 7.2809 + LRDIAG: cpu time 1.3705: real time 1.3801 + MIXING: cpu time 0.0170: real time 0.0172 + -------------------------------------------- + LOOP: cpu time 13.0342: real time 13.1321 + + Broyden mixing: + rms(total) = 0.74206E-05 rms(broyden)= 0.74031E-05 + rms(prec ) = 0.80712E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1701 + 2.8986 2.5877 2.2715 2.0257 1.6506 1.4615 1.0313 1.0313 0.7729 0.7729 + 0.7441 0.5806 0.5806 0.5899 0.3660 0.3660 0.1605 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751832 + -V(xc)+E(xc) XCENC = 2.14487595 + PAW double counting = 1.06722941 -1.10860499 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791382 + --------------------------------------------------- + free energy TOTEN = -19.44193178 eV + + energy without entropy = -19.44193178 + + +----------------------------------------- Iteration 1( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.3796: real time 0.3823 + HAMIL1: cpu time 2.1017: real time 2.1170 + LRDIAG: cpu time 1.3868: real time 1.3971 + LRDIIS: cpu time 7.2486: real time 7.3039 + LRDIAG: cpu time 1.3660: real time 1.3753 + MIXING: cpu time 0.0176: real time 0.0177 + -------------------------------------------- + LOOP: cpu time 13.0328: real time 13.1310 + + Broyden mixing: + rms(total) = 0.51196E-05 rms(broyden)= 0.50951E-05 + rms(prec ) = 0.54342E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1223 + 2.8962 2.6111 2.3021 1.9933 1.7752 1.4156 1.0321 1.0321 0.7676 0.7676 + 0.7393 0.5863 0.5590 0.5590 0.4087 0.4087 0.2067 0.1409 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751842 + -V(xc)+E(xc) XCENC = 2.14487639 + PAW double counting = 1.06722986 -1.10860542 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11787940 + --------------------------------------------------- + free energy TOTEN = -19.44189699 eV + + energy without entropy = -19.44189699 + + +----------------------------------------- Iteration 1( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.3765: real time 0.3792 + HAMIL1: cpu time 2.0851: real time 2.1002 + LRDIAG: cpu time 1.3867: real time 1.3967 + LRDIIS: cpu time 7.2785: real time 7.3341 + LRDIAG: cpu time 1.3665: real time 1.3758 + MIXING: cpu time 0.0181: real time 0.0183 + -------------------------------------------- + LOOP: cpu time 13.0567: real time 13.1547 + + Broyden mixing: + rms(total) = 0.68097E-05 rms(broyden)= 0.67929E-05 + rms(prec ) = 0.73997E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0816 + 2.9057 2.5873 2.2767 2.0887 1.6703 1.4631 1.0341 1.0341 0.7790 0.7790 + 0.7367 0.6455 0.5244 0.5244 0.3943 0.3943 0.3705 0.2119 0.1305 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751871 + -V(xc)+E(xc) XCENC = 2.14487657 + PAW double counting = 1.06722980 -1.10860549 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11786754 + --------------------------------------------------- + free energy TOTEN = -19.44188538 eV + + energy without entropy = -19.44188538 + + +----------------------------------------- Iteration 1( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.3809: real time 0.3836 + HAMIL1: cpu time 2.0873: real time 2.1023 + LRDIAG: cpu time 1.4003: real time 1.4108 + LRDIIS: cpu time 7.4227: real time 7.4787 + LRDIAG: cpu time 1.3729: real time 1.3818 + MIXING: cpu time 0.0195: real time 0.0196 + -------------------------------------------- + LOOP: cpu time 13.2092: real time 13.3074 + + Broyden mixing: + rms(total) = 0.37502E-05 rms(broyden)= 0.37240E-05 + rms(prec ) = 0.40476E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0380 + 2.9075 2.5610 2.2875 2.1370 1.6793 1.4513 1.0995 0.9751 0.7986 0.7986 + 0.7552 0.6612 0.4720 0.4720 0.5060 0.3369 0.3369 0.2707 0.1008 0.1523 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751864 + -V(xc)+E(xc) XCENC = 2.14487687 + PAW double counting = 1.06722986 -1.10860552 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11789192 + --------------------------------------------------- + free energy TOTEN = -19.44190935 eV + + energy without entropy = -19.44190935 + + +----------------------------------------- Iteration 1( 23) --------------------------------------- + + + POT+DIJ: cpu time 0.3763: real time 0.3790 + HAMIL1: cpu time 2.1024: real time 2.1174 + LRDIAG: cpu time 1.3977: real time 1.4075 + LRDIIS: cpu time 7.3366: real time 7.3928 + LRDIAG: cpu time 1.3812: real time 1.3904 + MIXING: cpu time 0.0175: real time 0.0191 + -------------------------------------------- + LOOP: cpu time 13.1393: real time 13.2388 + + Broyden mixing: + rms(total) = 0.59975E-05 rms(broyden)= 0.59822E-05 + rms(prec ) = 0.64906E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9997 + 2.9093 2.5664 2.2626 2.1804 1.6548 1.4784 1.0935 0.9740 0.7941 0.7941 + 0.7565 0.6213 0.5440 0.4739 0.4739 0.3659 0.3076 0.3076 0.0927 0.1709 + 0.1728 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751875 + -V(xc)+E(xc) XCENC = 2.14487703 + PAW double counting = 1.06722920 -1.10860468 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11787230 + --------------------------------------------------- + free energy TOTEN = -19.44188950 eV + + energy without entropy = -19.44188950 + + +----------------------------------------- Iteration 1( 24) --------------------------------------- + + + POT+DIJ: cpu time 0.3757: real time 0.3784 + HAMIL1: cpu time 2.1051: real time 2.1206 + LRDIAG: cpu time 1.3865: real time 1.3970 + LRDIIS: cpu time 7.4973: real time 7.5568 + LRDIAG: cpu time 1.3756: real time 1.3861 + MIXING: cpu time 0.0190: real time 0.0191 + -------------------------------------------- + LOOP: cpu time 13.3032: real time 13.4074 + + Broyden mixing: + rms(total) = 0.32477E-05 rms(broyden)= 0.32200E-05 + rms(prec ) = 0.34604E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9655 + 2.9096 2.5698 2.2972 2.1537 1.6839 1.4619 1.0863 0.9885 0.7950 0.7950 + 0.7566 0.6407 0.5457 0.4593 0.4593 0.3908 0.3268 0.3268 0.1840 0.1840 + 0.0774 0.1480 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751861 + -V(xc)+E(xc) XCENC = 2.14487697 + PAW double counting = 1.06722949 -1.10860498 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11786236 + --------------------------------------------------- + free energy TOTEN = -19.44187950 eV + + energy without entropy = -19.44187950 + + +----------------------------------------- Iteration 1( 25) --------------------------------------- + + + POT+DIJ: cpu time 0.3772: real time 0.3800 + HAMIL1: cpu time 2.1217: real time 2.1378 + LRDIAG: cpu time 1.3900: real time 1.4010 + LRDIIS: cpu time 7.5323: real time 7.5909 + LRDIAG: cpu time 1.3779: real time 1.3874 + MIXING: cpu time 0.0204: real time 0.0206 + -------------------------------------------- + LOOP: cpu time 13.3457: real time 13.4490 + + Broyden mixing: + rms(total) = 0.52786E-05 rms(broyden)= 0.52623E-05 + rms(prec ) = 0.56931E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9292 + 2.9084 2.5624 2.3108 2.1550 1.7197 1.4413 1.1036 0.9805 0.7821 0.7821 + 0.7466 0.5834 0.5834 0.4242 0.4242 0.4035 0.4035 0.3146 0.0741 0.1573 + 0.1573 0.1764 0.1764 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751873 + -V(xc)+E(xc) XCENC = 2.14487705 + PAW double counting = 1.06722959 -1.10860504 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11790106 + --------------------------------------------------- + free energy TOTEN = -19.44191820 eV + + energy without entropy = -19.44191820 + + +----------------------------------------- Iteration 1( 26) --------------------------------------- + + + POT+DIJ: cpu time 0.3800: real time 0.3827 + HAMIL1: cpu time 2.1147: real time 2.1294 + LRDIAG: cpu time 1.3792: real time 1.3890 + LRDIIS: cpu time 7.5692: real time 7.6260 + LRDIAG: cpu time 1.3803: real time 1.3897 + MIXING: cpu time 0.0212: real time 0.0214 + -------------------------------------------- + LOOP: cpu time 13.3539: real time 13.4523 + + Broyden mixing: + rms(total) = 0.33196E-05 rms(broyden)= 0.32962E-05 + rms(prec ) = 0.34935E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9032 + 2.9117 2.5722 2.2954 2.1635 1.7239 1.4328 1.1057 0.9785 0.7972 0.7972 + 0.7608 0.4843 0.4843 0.6480 0.5654 0.4775 0.3033 0.3033 0.2150 0.1538 + 0.1538 0.0637 0.1756 0.1105 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751882 + -V(xc)+E(xc) XCENC = 2.14487712 + PAW double counting = 1.06722969 -1.10860527 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11792430 + --------------------------------------------------- + free energy TOTEN = -19.44194159 eV + + energy without entropy = -19.44194159 + + +----------------------------------------- Iteration 1( 27) --------------------------------------- + + + POT+DIJ: cpu time 0.3753: real time 0.3779 + HAMIL1: cpu time 2.0714: real time 2.0865 + LRDIAG: cpu time 1.3853: real time 1.3948 + LRDIIS: cpu time 7.5630: real time 7.6197 + LRDIAG: cpu time 1.3727: real time 1.3823 + MIXING: cpu time 0.0203: real time 0.0205 + -------------------------------------------- + LOOP: cpu time 13.3259: real time 13.4245 + + Broyden mixing: + rms(total) = 0.49284E-05 rms(broyden)= 0.49129E-05 + rms(prec ) = 0.52909E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8732 + 2.9119 2.5665 2.3012 2.1631 1.7384 1.4277 1.1084 0.9771 0.7918 0.7918 + 0.7566 0.5937 0.5537 0.5537 0.4682 0.4682 0.3311 0.3311 0.2285 0.1513 + 0.1513 0.1881 0.0554 0.1359 0.0859 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751885 + -V(xc)+E(xc) XCENC = 2.14487715 + PAW double counting = 1.06722963 -1.10860511 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11785296 + --------------------------------------------------- + free energy TOTEN = -19.44187013 eV + + energy without entropy = -19.44187013 + + +----------------------------------------- Iteration 1( 28) --------------------------------------- + + + POT+DIJ: cpu time 0.3746: real time 0.3772 + HAMIL1: cpu time 2.1005: real time 2.1151 + LRDIAG: cpu time 1.3476: real time 1.3581 + LRDIIS: cpu time 7.7252: real time 7.7832 + LRDIAG: cpu time 1.3237: real time 1.3331 + MIXING: cpu time 0.0223: real time 0.0225 + -------------------------------------------- + LOOP: cpu time 13.4855: real time 13.5862 + + Broyden mixing: + rms(total) = 0.31894E-05 rms(broyden)= 0.31687E-05 + rms(prec ) = 0.33728E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8454 + 2.9141 2.5715 2.2818 2.1617 1.7248 1.4318 1.0978 0.9843 0.8055 0.8055 + 0.7694 0.6602 0.5449 0.5449 0.4581 0.4581 0.3361 0.3361 0.2539 0.1525 + 0.1525 0.1760 0.0499 0.1100 0.1100 0.0893 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751889 + -V(xc)+E(xc) XCENC = 2.14487721 + PAW double counting = 1.06722952 -1.10860497 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11787077 + --------------------------------------------------- + free energy TOTEN = -19.44188790 eV + + energy without entropy = -19.44188790 + + +----------------------------------------- Iteration 1( 29) --------------------------------------- + + + POT+DIJ: cpu time 0.3748: real time 0.3776 + HAMIL1: cpu time 2.0755: real time 2.0905 + LRDIAG: cpu time 1.3515: real time 1.3617 + LRDIIS: cpu time 7.6732: real time 7.7340 + LRDIAG: cpu time 1.3228: real time 1.3320 + MIXING: cpu time 0.0229: real time 0.0231 + -------------------------------------------- + LOOP: cpu time 13.4002: real time 13.5036 + + Broyden mixing: + rms(total) = 0.51705E-05 rms(broyden)= 0.51576E-05 + rms(prec ) = 0.55004E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8182 + 2.9143 2.5633 2.2730 2.1954 1.7259 1.4351 1.1033 0.9805 0.8073 0.8073 + 0.7730 0.6563 0.5288 0.5288 0.4542 0.4542 0.3603 0.3603 0.2595 0.1588 + 0.1588 0.1671 0.1015 0.1015 0.0435 0.0717 0.1076 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751889 + -V(xc)+E(xc) XCENC = 2.14487722 + PAW double counting = 1.06722883 -1.10860431 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11788692 + --------------------------------------------------- + free energy TOTEN = -19.44190407 eV + + energy without entropy = -19.44190407 + + +----------------------------------------- Iteration 1( 30) --------------------------------------- + + + POT+DIJ: cpu time 0.3783: real time 0.3810 + HAMIL1: cpu time 2.1212: real time 2.1365 + LRDIAG: cpu time 1.3470: real time 1.3569 + LRDIIS: cpu time 7.6570: real time 7.7143 + LRDIAG: cpu time 1.3382: real time 1.3475 + MIXING: cpu time 0.0224: real time 0.0225 + -------------------------------------------- + LOOP: cpu time 13.4417: real time 13.5414 + + Broyden mixing: + rms(total) = 0.30425E-05 rms(broyden)= 0.30214E-05 + rms(prec ) = 0.32514E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7906 + 2.9144 2.5587 2.2578 2.2114 1.7105 1.4473 1.1002 0.9799 0.8083 0.8083 + 0.7708 0.6507 0.5344 0.5344 0.4558 0.4558 0.3588 0.3588 0.2510 0.1627 + 0.1627 0.1694 0.0998 0.0998 0.1104 0.0349 0.0554 0.0755 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751889 + -V(xc)+E(xc) XCENC = 2.14487725 + PAW double counting = 1.06722935 -1.10860478 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791126 + --------------------------------------------------- + free energy TOTEN = -19.44192832 eV + + energy without entropy = -19.44192832 + + +----------------------------------------- Iteration 1( 31) --------------------------------------- + + + POT+DIJ: cpu time 0.3734: real time 0.3760 + HAMIL1: cpu time 2.0959: real time 2.1118 + LRDIAG: cpu time 1.3632: real time 1.3726 + LRDIIS: cpu time 7.6827: real time 7.7409 + LRDIAG: cpu time 1.3336: real time 1.3428 + MIXING: cpu time 0.0241: real time 0.0242 + -------------------------------------------- + LOOP: cpu time 13.4504: real time 13.5509 + + Broyden mixing: + rms(total) = 0.51671E-05 rms(broyden)= 0.51554E-05 + rms(prec ) = 0.54731E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7653 + 2.9152 2.5470 2.2418 2.2418 1.7035 1.4510 1.1113 0.9747 0.8108 0.8108 + 0.7741 0.6644 0.5089 0.5089 0.4577 0.4577 0.3620 0.3620 0.2545 0.1689 + 0.1689 0.1762 0.0826 0.0826 0.0258 0.1083 0.0849 0.0849 0.0524 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751887 + -V(xc)+E(xc) XCENC = 2.14487723 + PAW double counting = 1.06722947 -1.10860505 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791052 + --------------------------------------------------- + free energy TOTEN = -19.44192774 eV + + energy without entropy = -19.44192774 + + +----------------------------------------- Iteration 1( 32) --------------------------------------- + + + POT+DIJ: cpu time 0.3807: real time 0.3835 + HAMIL1: cpu time 2.0819: real time 2.0965 + LRDIAG: cpu time 1.3574: real time 1.3676 + LRDIIS: cpu time 7.7070: real time 7.7642 + LRDIAG: cpu time 1.3305: real time 1.3395 + MIXING: cpu time 0.0248: real time 0.0250 + -------------------------------------------- + LOOP: cpu time 13.4439: real time 13.5430 + + Broyden mixing: + rms(total) = 0.31079E-05 rms(broyden)= 0.30876E-05 + rms(prec ) = 0.32636E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7460 + 2.9162 2.5457 2.2399 2.2399 1.6840 1.4649 1.1076 0.9774 0.8140 0.8140 + 0.7743 0.6549 0.5477 0.5477 0.5224 0.5224 0.3167 0.3167 0.2312 0.1649 + 0.1649 0.1660 0.1125 0.1125 0.0254 0.0761 0.0761 0.0555 0.0941 0.0941 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751889 + -V(xc)+E(xc) XCENC = 2.14487730 + PAW double counting = 1.06722952 -1.10860504 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11792327 + --------------------------------------------------- + free energy TOTEN = -19.44194038 eV + + energy without entropy = -19.44194038 + + +----------------------------------------- Iteration 1( 33) --------------------------------------- + + + POT+DIJ: cpu time 0.3763: real time 0.3789 + HAMIL1: cpu time 2.1033: real time 2.1176 + LRDIAG: cpu time 1.3685: real time 1.3832 + LRDIIS: cpu time 7.6791: real time 7.7379 + LRDIAG: cpu time 1.3329: real time 1.3419 + MIXING: cpu time 0.0254: real time 0.0256 + -------------------------------------------- + LOOP: cpu time 13.4601: real time 13.5647 + + Broyden mixing: + rms(total) = 0.38244E-05 rms(broyden)= 0.38110E-05 + rms(prec ) = 0.41352E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7299 + 2.9161 2.5727 2.2255 2.2255 1.7259 1.4423 1.0704 1.0010 0.8051 0.8051 + 0.7647 0.6284 0.6284 0.6114 0.5496 0.5496 0.3099 0.3099 0.1568 0.1568 + 0.1974 0.1651 0.1651 0.1572 0.0931 0.0931 0.0693 0.0693 0.0242 0.0520 + 0.0858 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751888 + -V(xc)+E(xc) XCENC = 2.14487729 + PAW double counting = 1.06722902 -1.10860445 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11793459 + --------------------------------------------------- + free energy TOTEN = -19.44195162 eV + + energy without entropy = -19.44195162 + + +----------------------------------------- Iteration 1( 34) --------------------------------------- + + + POT+DIJ: cpu time 0.3792: real time 0.3818 + HAMIL1: cpu time 2.0746: real time 2.0890 + LRDIAG: cpu time 1.3559: real time 1.3659 + LRDIIS: cpu time 7.6931: real time 7.7517 + LRDIAG: cpu time 1.3367: real time 1.3457 + MIXING: cpu time 0.0261: real time 0.0263 + -------------------------------------------- + LOOP: cpu time 13.4350: real time 13.5347 + + Broyden mixing: + rms(total) = 0.28899E-05 rms(broyden)= 0.28707E-05 + rms(prec ) = 0.30997E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7079 + 2.9162 2.5687 2.2280 2.2280 1.7260 1.4416 1.0769 0.9967 0.8063 0.8063 + 0.7654 0.6347 0.6347 0.6179 0.5410 0.5410 0.3055 0.3055 0.1590 0.1590 + 0.1845 0.1845 0.1596 0.1596 0.0905 0.0905 0.0693 0.0693 0.0878 0.0218 + 0.0252 0.0524 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751888 + -V(xc)+E(xc) XCENC = 2.14487723 + PAW double counting = 1.06722956 -1.10860508 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11790385 + --------------------------------------------------- + free energy TOTEN = -19.44192100 eV + + energy without entropy = -19.44192100 + + +----------------------------------------- Iteration 1( 35) --------------------------------------- + + + POT+DIJ: cpu time 0.3787: real time 0.3813 + HAMIL1: cpu time 2.0969: real time 2.1140 + LRDIAG: cpu time 1.3571: real time 1.3665 + LRDIIS: cpu time 7.7826: real time 7.8420 + LRDIAG: cpu time 1.3446: real time 1.3538 + MIXING: cpu time 0.0270: real time 0.0272 + -------------------------------------------- + LOOP: cpu time 13.5352: real time 13.6379 + + Broyden mixing: + rms(total) = 0.38272E-05 rms(broyden)= 0.38122E-05 + rms(prec ) = 0.40984E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6878 + 2.9154 2.5730 2.2239 2.2239 1.7315 1.4410 1.0665 1.0033 0.8007 0.8007 + 0.7610 0.6310 0.6310 0.6101 0.5578 0.5578 0.3015 0.3015 0.2202 0.1674 + 0.1674 0.1655 0.1448 0.1448 0.0938 0.0938 0.0677 0.0677 0.0355 0.0355 + 0.0234 0.0495 0.0878 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751889 + -V(xc)+E(xc) XCENC = 2.14487725 + PAW double counting = 1.06722938 -1.10860487 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11783054 + --------------------------------------------------- + free energy TOTEN = -19.44184767 eV + + energy without entropy = -19.44184767 + + +----------------------------------------- Iteration 1( 36) --------------------------------------- + + + POT+DIJ: cpu time 0.3779: real time 0.3805 + HAMIL1: cpu time 2.1110: real time 2.1261 + LRDIAG: cpu time 1.3712: real time 1.3811 + LRDIIS: cpu time 7.8043: real time 7.8640 + LRDIAG: cpu time 1.3298: real time 1.3395 + MIXING: cpu time 0.0281: real time 0.0283 + -------------------------------------------- + LOOP: cpu time 13.6050: real time 13.7074 + + Broyden mixing: + rms(total) = 0.25425E-05 rms(broyden)= 0.25237E-05 + rms(prec ) = 0.27248E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6700 + 2.9162 2.5651 2.2283 2.2283 1.7282 1.4423 1.0742 0.9961 0.8060 0.8060 + 0.7638 0.6228 0.6228 0.6090 0.5554 0.5554 0.3008 0.3008 0.2280 0.1665 + 0.1665 0.1778 0.1530 0.1530 0.0654 0.0654 0.0551 0.0551 0.0186 0.0251 + 0.0865 0.0865 0.1023 0.0528 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751889 + -V(xc)+E(xc) XCENC = 2.14487724 + PAW double counting = 1.06722933 -1.10860486 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11789802 + --------------------------------------------------- + free energy TOTEN = -19.44191520 eV + + energy without entropy = -19.44191520 + + +----------------------------------------- Iteration 1( 37) --------------------------------------- + + + POT+DIJ: cpu time 0.3784: real time 0.3812 + HAMIL1: cpu time 2.1070: real time 2.1221 + LRDIAG: cpu time 1.3739: real time 1.3839 + LRDIIS: cpu time 7.7602: real time 7.8196 + LRDIAG: cpu time 1.3278: real time 1.3368 + MIXING: cpu time 0.0298: real time 0.0300 + -------------------------------------------- + LOOP: cpu time 13.5481: real time 13.6495 + + Broyden mixing: + rms(total) = 0.41712E-05 rms(broyden)= 0.41600E-05 + rms(prec ) = 0.44628E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6525 + 2.9163 2.5622 2.2300 2.2300 1.7282 1.4406 1.0797 0.9933 0.8071 0.8071 + 0.7651 0.6327 0.6327 0.6093 0.5564 0.5564 0.2957 0.2957 0.2296 0.1698 + 0.1698 0.1603 0.1603 0.1721 0.0995 0.0879 0.0879 0.0552 0.0552 0.0649 + 0.0649 0.0522 0.0193 0.0254 0.0254 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751891 + -V(xc)+E(xc) XCENC = 2.14487728 + PAW double counting = 1.06722934 -1.10860482 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11792997 + --------------------------------------------------- + free energy TOTEN = -19.44194708 eV + + energy without entropy = -19.44194708 + + +----------------------------------------- Iteration 1( 38) --------------------------------------- + + + POT+DIJ: cpu time 0.3764: real time 0.3792 + HAMIL1: cpu time 2.1119: real time 2.1270 + LRDIAG: cpu time 1.3590: real time 1.3714 + LRDIIS: cpu time 7.7702: real time 7.8312 + LRDIAG: cpu time 1.3315: real time 1.3409 + MIXING: cpu time 0.0320: real time 0.0323 + -------------------------------------------- + LOOP: cpu time 13.5585: real time 13.6646 + + Broyden mixing: + rms(total) = 0.27326E-05 rms(broyden)= 0.27164E-05 + rms(prec ) = 0.29193E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6371 + 2.9167 2.5675 2.2431 2.2021 1.7437 1.4286 1.0738 0.9987 0.8074 0.8074 + 0.7656 0.6360 0.6360 0.6064 0.5556 0.5556 0.3112 0.3112 0.2364 0.1761 + 0.1761 0.1666 0.1490 0.1490 0.0980 0.0980 0.0576 0.0576 0.0711 0.0711 + 0.0891 0.0173 0.0247 0.0392 0.0392 0.0522 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751893 + -V(xc)+E(xc) XCENC = 2.14487731 + PAW double counting = 1.06722944 -1.10860499 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11792752 + --------------------------------------------------- + free energy TOTEN = -19.44194468 eV + + energy without entropy = -19.44194468 + + +----------------------------------------- Iteration 1( 39) --------------------------------------- + + + POT+DIJ: cpu time 0.3782: real time 0.3809 + HAMIL1: cpu time 2.1163: real time 2.1319 + LRDIAG: cpu time 1.3443: real time 1.3535 + LRDIIS: cpu time 7.8555: real time 7.9162 + LRDIAG: cpu time 1.3434: real time 1.3529 + MIXING: cpu time 0.0371: real time 0.0374 + -------------------------------------------- + LOOP: cpu time 13.6355: real time 13.7386 + + Broyden mixing: + rms(total) = 0.41199E-05 rms(broyden)= 0.41084E-05 + rms(prec ) = 0.43573E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6247 + 2.9177 2.5556 2.2406 2.2406 1.7254 1.4379 1.0993 0.9782 0.8106 0.8106 + 0.7692 0.6444 0.6444 0.5862 0.5601 0.5601 0.3336 0.3336 0.2536 0.1876 + 0.1876 0.1781 0.1347 0.1347 0.1021 0.1021 0.0992 0.0604 0.0604 0.0679 + 0.0679 0.0535 0.0535 0.0460 0.0172 0.0356 0.0248 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751895 + -V(xc)+E(xc) XCENC = 2.14487732 + PAW double counting = 1.06722891 -1.10860433 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11788526 + --------------------------------------------------- + free energy TOTEN = -19.44190232 eV + + energy without entropy = -19.44190232 + + +----------------------------------------- Iteration 1( 40) --------------------------------------- + + + POT+DIJ: cpu time 0.3771: real time 0.3798 + HAMIL1: cpu time 2.0896: real time 2.1042 + LRDIAG: cpu time 1.3371: real time 1.3467 + LRDIIS: cpu time 7.9065: real time 7.9678 + LRDIAG: cpu time 1.3359: real time 1.3449 + MIXING: cpu time 0.0400: real time 0.0403 + -------------------------------------------- + LOOP: cpu time 13.6582: real time 13.7607 + + Broyden mixing: + rms(total) = 0.30137E-05 rms(broyden)= 0.29993E-05 + rms(prec ) = 0.32181E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6106 + 2.9186 2.5490 2.2444 2.2444 1.7142 1.4446 1.1061 0.9713 0.8150 0.8150 + 0.7746 0.6514 0.6514 0.5926 0.5495 0.5495 0.3369 0.3369 0.2618 0.2026 + 0.2026 0.1771 0.1341 0.1341 0.0966 0.0916 0.0916 0.0628 0.0628 0.0720 + 0.0720 0.0592 0.0592 0.0494 0.0170 0.0245 0.0332 0.0332 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751895 + -V(xc)+E(xc) XCENC = 2.14487735 + PAW double counting = 1.06722915 -1.10860457 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791226 + --------------------------------------------------- + free energy TOTEN = -19.44192928 eV + + energy without entropy = -19.44192928 + + +----------------------------------------- Iteration 1( 41) --------------------------------------- + + + POT+DIJ: cpu time 0.3771: real time 0.3797 + HAMIL1: cpu time 2.0948: real time 2.1102 + LRDIAG: cpu time 1.3638: real time 1.3737 + LRDIIS: cpu time 7.8748: real time 7.9348 + LRDIAG: cpu time 1.3369: real time 1.3459 + MIXING: cpu time 0.0457: real time 0.0460 + -------------------------------------------- + LOOP: cpu time 13.6560: real time 13.7587 + + Broyden mixing: + rms(total) = 0.35830E-05 rms(broyden)= 0.35716E-05 + rms(prec ) = 0.38673E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5969 + 2.9183 2.5545 2.2408 2.2408 1.7137 1.4443 1.1056 0.9714 0.8137 0.8137 + 0.7735 0.6606 0.6606 0.5886 0.5556 0.5556 0.3387 0.3387 0.2591 0.2008 + 0.2008 0.1801 0.1355 0.1355 0.0740 0.0740 0.1006 0.0864 0.0864 0.0604 + 0.0604 0.0621 0.0621 0.0449 0.0449 0.0170 0.0245 0.0312 0.0479 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751894 + -V(xc)+E(xc) XCENC = 2.14487736 + PAW double counting = 1.06722913 -1.10860458 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11784839 + --------------------------------------------------- + free energy TOTEN = -19.44186542 eV + + energy without entropy = -19.44186542 + + +----------------------------------------- Iteration 1( 42) --------------------------------------- + + + POT+DIJ: cpu time 0.3743: real time 0.3770 + HAMIL1: cpu time 2.1189: real time 2.1343 + LRDIAG: cpu time 1.3584: real time 1.3685 + LRDIIS: cpu time 7.7744: real time 7.8334 + LRDIAG: cpu time 1.3442: real time 1.3535 + MIXING: cpu time 0.0503: real time 0.0506 + -------------------------------------------- + LOOP: cpu time 13.5815: real time 13.6830 + + Broyden mixing: + rms(total) = 0.24322E-05 rms(broyden)= 0.24159E-05 + rms(prec ) = 0.26004E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5844 + 2.9189 2.5445 2.2502 2.2502 1.6972 1.4621 1.1017 0.9761 0.8128 0.8128 + 0.7726 0.6673 0.6673 0.5825 0.5609 0.5609 0.3432 0.3432 0.2467 0.2047 + 0.2047 0.1792 0.1196 0.1196 0.0998 0.0998 0.1083 0.0704 0.0704 0.0516 + 0.0516 0.0780 0.0780 0.0572 0.0572 0.0169 0.0418 0.0418 0.0241 0.0287 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751893 + -V(xc)+E(xc) XCENC = 2.14487734 + PAW double counting = 1.06722959 -1.10860506 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11783186 + --------------------------------------------------- + free energy TOTEN = -19.44184891 eV + + energy without entropy = -19.44184891 + + +----------------------------------------- Iteration 1( 43) --------------------------------------- + + + POT+DIJ: cpu time 0.3810: real time 0.3836 + HAMIL1: cpu time 2.1125: real time 2.1276 + LRDIAG: cpu time 1.3744: real time 1.3865 + LRDIIS: cpu time 7.9177: real time 7.9786 + LRDIAG: cpu time 1.3477: real time 1.3573 + MIXING: cpu time 0.0552: real time 0.0557 + -------------------------------------------- + LOOP: cpu time 13.7354: real time 13.8410 + + Broyden mixing: + rms(total) = 0.34575E-05 rms(broyden)= 0.34470E-05 + rms(prec ) = 0.36326E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5732 + 2.9191 2.5367 2.2552 2.2552 1.6888 1.4712 1.1057 0.9712 0.8103 0.8103 + 0.7711 0.6984 0.6984 0.5611 0.5611 0.5511 0.3277 0.3277 0.2159 0.2159 + 0.2156 0.2156 0.1337 0.1337 0.1042 0.1042 0.1159 0.0910 0.0910 0.0654 + 0.0654 0.0516 0.0516 0.0580 0.0580 0.0533 0.0169 0.0368 0.0368 0.0239 + 0.0267 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751893 + -V(xc)+E(xc) XCENC = 2.14487736 + PAW double counting = 1.06722925 -1.10860470 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11785190 + --------------------------------------------------- + free energy TOTEN = -19.44186892 eV + + energy without entropy = -19.44186892 + + +----------------------------------------- Iteration 1( 44) --------------------------------------- + + + POT+DIJ: cpu time 0.3768: real time 0.3795 + HAMIL1: cpu time 2.1040: real time 2.1186 + LRDIAG: cpu time 1.3907: real time 1.4004 + LRDIIS: cpu time 7.8357: real time 7.8961 + LRDIAG: cpu time 1.3351: real time 1.3444 + MIXING: cpu time 0.0613: real time 0.0618 + -------------------------------------------- + LOOP: cpu time 13.6753: real time 13.7775 + + Broyden mixing: + rms(total) = 0.25228E-05 rms(broyden)= 0.25086E-05 + rms(prec ) = 0.27308E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5617 + 2.9201 2.5360 2.2517 2.2517 1.6657 1.4924 1.0963 0.9734 0.8099 0.8099 + 0.7713 0.7138 0.7138 0.5733 0.5733 0.5514 0.3250 0.3250 0.2116 0.2116 + 0.1835 0.1835 0.1667 0.1667 0.1072 0.1072 0.0937 0.0937 0.1042 0.0622 + 0.0622 0.0548 0.0548 0.0739 0.0510 0.0510 0.0573 0.0371 0.0371 0.0169 + 0.0259 0.0236 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751893 + -V(xc)+E(xc) XCENC = 2.14487739 + PAW double counting = 1.06722944 -1.10860495 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11787772 + --------------------------------------------------- + free energy TOTEN = -19.44189478 eV + + energy without entropy = -19.44189478 + + +----------------------------------------- Iteration 1( 45) --------------------------------------- + + + POT+DIJ: cpu time 0.3817: real time 0.3844 + HAMIL1: cpu time 2.1023: real time 2.1177 + LRDIAG: cpu time 1.3663: real time 1.3765 + LRDIIS: cpu time 7.9402: real time 8.0008 + LRDIAG: cpu time 1.3410: real time 1.3501 + MIXING: cpu time 0.0639: real time 0.0644 + -------------------------------------------- + LOOP: cpu time 13.7413: real time 13.8448 + + Broyden mixing: + rms(total) = 0.32079E-05 rms(broyden)= 0.31972E-05 + rms(prec ) = 0.34339E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5517 + 2.9202 2.5327 2.2535 2.2535 1.6826 1.4803 1.0898 0.9844 0.7134 0.7134 + 0.8105 0.8105 0.7686 0.5695 0.5713 0.5713 0.3341 0.3341 0.2215 0.2215 + 0.1767 0.1767 0.1576 0.1576 0.1102 0.1102 0.0947 0.0947 0.0983 0.0983 + 0.0646 0.0646 0.0856 0.0534 0.0534 0.0501 0.0501 0.0514 0.0169 0.0353 + 0.0353 0.0234 0.0255 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751892 + -V(xc)+E(xc) XCENC = 2.14487739 + PAW double counting = 1.06722905 -1.10860445 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791078 + --------------------------------------------------- + free energy TOTEN = -19.44192771 eV + + energy without entropy = -19.44192771 + + +----------------------------------------- Iteration 1( 46) --------------------------------------- + + + POT+DIJ: cpu time 0.3799: real time 0.3828 + HAMIL1: cpu time 2.1276: real time 2.1425 + LRDIAG: cpu time 1.3596: real time 1.3694 + LRDIIS: cpu time 7.8990: real time 7.9625 + LRDIAG: cpu time 1.3379: real time 1.3478 + MIXING: cpu time 0.0652: real time 0.0658 + -------------------------------------------- + LOOP: cpu time 13.7400: real time 13.8473 + + Broyden mixing: + rms(total) = 0.31533E-05 rms(broyden)= 0.31421E-05 + rms(prec ) = 0.33517E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5403 + 2.9202 2.5285 2.2556 2.2556 1.6747 1.4852 1.0968 0.9794 0.7220 0.7220 + 0.8119 0.8119 0.7707 0.5692 0.5692 0.5676 0.3357 0.3357 0.2240 0.2240 + 0.1881 0.1881 0.1532 0.1532 0.1121 0.1121 0.0984 0.0984 0.0882 0.0882 + 0.0641 0.0641 0.0902 0.0533 0.0533 0.0504 0.0504 0.0511 0.0353 0.0353 + 0.0169 0.0174 0.0236 0.0257 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751896 + -V(xc)+E(xc) XCENC = 2.14487743 + PAW double counting = 1.06722909 -1.10860457 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11795471 + --------------------------------------------------- + free energy TOTEN = -19.44197171 eV + + energy without entropy = -19.44197171 + + +----------------------------------------- Iteration 1( 47) --------------------------------------- + + + POT+DIJ: cpu time 0.3759: real time 0.3790 + HAMIL1: cpu time 2.0972: real time 2.1133 + LRDIAG: cpu time 1.3785: real time 1.3891 + LRDIIS: cpu time 7.8454: real time 7.9053 + LRDIAG: cpu time 1.3160: real time 1.3250 + MIXING: cpu time 0.0580: real time 0.0585 + -------------------------------------------- + LOOP: cpu time 13.6588: real time 13.7623 + + Broyden mixing: + rms(total) = 0.30046E-05 rms(broyden)= 0.29943E-05 + rms(prec ) = 0.32099E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4517 + 2.7691 2.2837 2.2837 1.8639 1.6128 0.8594 0.8594 0.6393 0.6393 0.5703 + 0.4558 0.3099 0.3099 0.2722 0.2722 0.2143 0.2143 0.1261 0.1261 0.1516 + 0.1516 0.1238 0.1238 0.0931 0.0688 0.0688 0.0551 0.0551 0.0619 0.0619 + 0.0685 0.0479 0.0479 0.0164 0.0164 0.0329 0.0329 0.0401 0.0401 0.0293 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42751895 + -V(xc)+E(xc) XCENC = 2.14487743 + PAW double counting = 1.06722967 -1.10860509 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11791805 + --------------------------------------------------- + free energy TOTEN = -19.44193500 eV + + energy without entropy = -19.44193500 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 40.931 -0.000 0.000 + dielectric tensor component 1 : 6.958 -0.000 0.000 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.0929: real time 0.0934 + FORNL : cpu time 1.6089: real time 1.6210 + STRESS: cpu time 4.9468: real time 4.9835 + FORCOR: cpu time 0.2529: real time 0.2547 + OFIELD: cpu time 0.0010: real time 0.0010 + FORLOC: cpu time 0.0932: 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response to external field, progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.6038: real time 0.6663 + HAMIL1: cpu time 2.2901: real time 2.4200 + LRDIAG: cpu time 1.3606: real time 1.3780 + LRDIIS: cpu time 3.9035: real time 3.9360 + LRDIAG: cpu time 1.3242: real time 1.3337 + -------------------------------------------- + LOOP: cpu time 9.5394: real time 9.7940 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.77690724 + --------------------------------------------------- + free energy TOTEN = -16.77690724 eV + + energy without entropy = -16.77690724 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.3774: real time 0.3802 + HAMIL1: cpu time 2.1015: real time 2.1168 + LRDIAG: cpu time 1.3545: real time 1.3641 + LRDIIS: cpu time 3.2456: real time 3.2705 + LRDIAG: cpu time 1.3487: real time 1.3580 + MIXING: cpu time 0.0139: real time 0.0140 + -------------------------------------------- + LOOP: cpu time 8.9653: real time 9.0321 + + Broyden mixing: + rms(total) = 0.63749E+00 rms(broyden)= 0.63628E+00 + rms(prec ) = 0.73009E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.55167951 + --------------------------------------------------- + free energy TOTEN = -20.55167951 eV + + energy without entropy = -20.55167951 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3749: real time 0.3776 + HAMIL1: cpu time 2.1216: real time 2.1381 + LRDIAG: cpu time 1.4168: real time 1.4280 + LRDIIS: cpu time 4.1453: real time 4.1782 + LRDIAG: cpu time 1.3824: real time 1.3919 + MIXING: cpu time 0.0118: real time 0.0119 + -------------------------------------------- + LOOP: cpu time 9.9627: real time 10.0405 + + Broyden mixing: + rms(total) = 0.36250E+00 rms(broyden)= 0.36240E+00 + rms(prec ) = 0.41375E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9033 + 1.9033 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26589354 + -V(xc)+E(xc) XCENC = 0.33326279 + PAW double counting = 0.25052332 -0.27813155 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.37379819 + --------------------------------------------------- + free energy TOTEN = -20.33403717 eV + + energy without entropy = -20.33403717 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3768: real time 0.3796 + HAMIL1: cpu time 2.1242: real time 2.1395 + LRDIAG: cpu time 1.4044: real time 1.4147 + LRDIIS: cpu time 4.5539: real time 4.5892 + LRDIAG: cpu time 1.3800: real time 1.3896 + MIXING: cpu time 0.0108: real time 0.0109 + -------------------------------------------- + LOOP: cpu time 10.3613: real time 10.4394 + + Broyden mixing: + rms(total) = 0.10999E+00 rms(broyden)= 0.10998E+00 + rms(prec ) = 0.12217E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5306 + 0.8567 2.2044 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.09933343 + -V(xc)+E(xc) XCENC = 1.50638343 + PAW double counting = 0.84748628 -0.89556240 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.03953212 + --------------------------------------------------- + free energy TOTEN = -19.68055823 eV + + energy without entropy = -19.68055823 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3768: real time 0.3795 + HAMIL1: cpu time 2.1009: real time 2.1160 + LRDIAG: cpu time 1.3955: real time 1.4051 + LRDIIS: cpu time 5.1228: real time 5.1617 + LRDIAG: cpu time 1.3760: real time 1.3853 + MIXING: cpu time 0.0121: real time 0.0122 + -------------------------------------------- + LOOP: cpu time 10.8904: real time 10.9707 + + Broyden mixing: + rms(total) = 0.49717E-01 rms(broyden)= 0.49710E-01 + rms(prec ) = 0.54044E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6026 + 2.5274 1.5179 0.7625 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.32940003 + -V(xc)+E(xc) XCENC = 1.88681827 + PAW double counting = 0.98467910 -1.03131354 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.03916508 + --------------------------------------------------- + free energy TOTEN = -19.52838128 eV + + energy without entropy = -19.52838128 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3758: real time 0.3785 + HAMIL1: cpu time 2.1216: real time 2.1372 + LRDIAG: cpu time 1.3991: real time 1.4092 + LRDIIS: cpu time 4.7381: real time 4.7737 + LRDIAG: cpu time 1.3783: real time 1.3877 + MIXING: cpu time 0.0116: real time 0.0117 + -------------------------------------------- + LOOP: cpu time 10.5629: real time 10.6411 + + Broyden mixing: + rms(total) = 0.15012E-01 rms(broyden)= 0.15009E-01 + rms(prec ) = 0.16327E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5739 + 2.6345 1.7899 1.1311 0.7403 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41876328 + -V(xc)+E(xc) XCENC = 2.08740199 + PAW double counting = 1.06769720 -1.11013018 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.06794531 + --------------------------------------------------- + free energy TOTEN = -19.44173957 eV + + energy without entropy = -19.44173957 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3793: real time 0.3819 + HAMIL1: cpu time 2.1207: real time 2.1364 + LRDIAG: cpu time 1.4047: real time 1.4141 + LRDIIS: cpu time 4.9205: real time 4.9578 + LRDIAG: cpu time 1.3816: real time 1.3909 + MIXING: cpu time 0.0118: real time 0.0119 + -------------------------------------------- + LOOP: cpu time 10.7411: real time 10.8203 + + Broyden mixing: + rms(total) = 0.48537E-02 rms(broyden)= 0.48524E-02 + rms(prec ) = 0.53367E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5019 + 2.6231 1.9017 1.3764 0.8042 0.8042 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42925061 + -V(xc)+E(xc) XCENC = 2.13242732 + PAW double counting = 1.08439329 -1.12574105 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.08627413 + --------------------------------------------------- + free energy TOTEN = -19.42444518 eV + + energy without entropy = -19.42444518 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3769: real time 0.3796 + HAMIL1: cpu time 2.0904: real time 2.1057 + LRDIAG: cpu time 1.4007: real time 1.4109 + LRDIIS: cpu time 5.9722: real time 6.0158 + LRDIAG: cpu time 1.3836: real time 1.3932 + MIXING: cpu time 0.0128: real time 0.0129 + -------------------------------------------- + LOOP: cpu time 11.7417: real time 11.8278 + + Broyden mixing: + rms(total) = 0.19723E-02 rms(broyden)= 0.19718E-02 + rms(prec ) = 0.21520E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4684 + 2.5827 2.1719 1.5031 0.9702 0.7911 0.7911 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42911298 + -V(xc)+E(xc) XCENC = 2.13820175 + PAW double counting = 1.08684117 -1.12819605 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09103127 + --------------------------------------------------- + free energy TOTEN = -19.42329738 eV + + energy without entropy = -19.42329738 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3727: real time 0.3753 + HAMIL1: cpu time 2.0752: real time 2.0898 + LRDIAG: cpu time 1.3978: real time 1.4077 + LRDIIS: cpu time 6.2073: real time 6.2540 + LRDIAG: cpu time 1.3779: real time 1.3868 + MIXING: cpu time 0.0126: real time 0.0127 + -------------------------------------------- + LOOP: cpu time 11.9384: real time 12.0257 + + Broyden mixing: + rms(total) = 0.88745E-03 rms(broyden)= 0.88730E-03 + rms(prec ) = 0.97952E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4753 + 2.5969 2.4176 1.6013 1.2547 0.9318 0.7623 0.7623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42851053 + -V(xc)+E(xc) XCENC = 2.14035474 + PAW double counting = 1.08725742 -1.12856539 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09353861 + --------------------------------------------------- + free energy TOTEN = -19.42300237 eV + + energy without entropy = -19.42300237 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3747: real time 0.3773 + HAMIL1: cpu time 2.1234: real time 2.1382 + LRDIAG: cpu time 1.4036: real time 1.4136 + LRDIIS: cpu time 6.2282: real time 6.2748 + LRDIAG: cpu time 1.3722: real time 1.3812 + MIXING: cpu time 0.0123: real time 0.0124 + -------------------------------------------- + LOOP: cpu time 12.0239: real time 12.1116 + + Broyden mixing: + rms(total) = 0.34202E-03 rms(broyden)= 0.34198E-03 + rms(prec ) = 0.38777E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4734 + 2.7682 2.3833 1.8979 1.3628 0.9681 0.9277 0.7788 0.7007 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42914921 + -V(xc)+E(xc) XCENC = 2.14284571 + PAW double counting = 1.08775782 -1.12902223 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09447320 + --------------------------------------------------- + free energy TOTEN = -19.42204111 eV + + energy without entropy = -19.42204111 + + +----------------------------------------- Iteration 2( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.3787: real time 0.3813 + HAMIL1: cpu time 2.1088: real time 2.1233 + LRDIAG: cpu time 1.4107: real time 1.4207 + LRDIIS: cpu time 6.3597: real time 6.4080 + LRDIAG: cpu time 1.3795: real time 1.3892 + MIXING: cpu time 0.0135: real time 0.0136 + -------------------------------------------- + LOOP: cpu time 12.1843: real time 12.2743 + + Broyden mixing: + rms(total) = 0.99103E-04 rms(broyden)= 0.99072E-04 + rms(prec ) = 0.11051E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4429 + 2.8026 2.4058 1.9626 1.4483 1.0091 1.0091 0.8761 0.7867 0.6861 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42984374 + -V(xc)+E(xc) XCENC = 2.14435384 + PAW double counting = 1.08816433 -1.12942110 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09474491 + --------------------------------------------------- + free energy TOTEN = -19.42149158 eV + + energy without entropy = -19.42149158 + + +----------------------------------------- Iteration 2( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.3786: real time 0.3815 + HAMIL1: cpu time 2.1065: real time 2.1215 + LRDIAG: cpu time 1.4119: real time 1.4219 + LRDIIS: cpu time 6.6455: real time 6.6964 + LRDIAG: cpu time 1.3779: real time 1.3873 + MIXING: cpu time 0.0140: real time 0.0141 + -------------------------------------------- + LOOP: cpu time 12.4407: real time 12.5339 + + Broyden mixing: + rms(total) = 0.59657E-04 rms(broyden)= 0.59642E-04 + rms(prec ) = 0.64983E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4332 + 2.8409 2.3887 2.0820 1.4447 1.4447 1.0554 0.8146 0.8146 0.7787 0.6680 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42989841 + -V(xc)+E(xc) XCENC = 2.14454064 + PAW double counting = 1.08818428 -1.12944071 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09490899 + --------------------------------------------------- + free energy TOTEN = -19.42152319 eV + + energy without entropy = -19.42152319 + + +----------------------------------------- Iteration 2( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.3799: real time 0.3825 + HAMIL1: cpu time 2.1140: real time 2.1287 + LRDIAG: cpu time 1.3946: real time 1.4055 + LRDIIS: cpu time 6.6165: real time 6.6656 + LRDIAG: cpu time 1.3793: real time 1.3886 + MIXING: cpu time 0.0137: real time 0.0138 + -------------------------------------------- + LOOP: cpu time 12.3990: real time 12.4904 + + Broyden mixing: + rms(total) = 0.31490E-04 rms(broyden)= 0.31479E-04 + rms(prec ) = 0.35809E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4358 + 2.8746 2.3538 2.3538 1.8907 1.4214 0.9720 0.9124 0.9124 0.7661 0.7484 + 0.5886 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995804 + -V(xc)+E(xc) XCENC = 2.14466593 + PAW double counting = 1.08823709 -1.12949846 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09482959 + --------------------------------------------------- + free energy TOTEN = -19.42138306 eV + + energy without entropy = -19.42138306 + + +----------------------------------------- Iteration 2( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.3780: real time 0.3807 + HAMIL1: cpu time 2.1056: real time 2.1207 + LRDIAG: cpu time 1.4049: real time 1.4150 + LRDIIS: cpu time 6.8390: real time 6.8892 + LRDIAG: cpu time 1.3795: real time 1.3886 + MIXING: cpu time 0.0151: real time 0.0152 + -------------------------------------------- + LOOP: cpu time 12.6196: real time 12.7118 + + Broyden mixing: + rms(total) = 0.15993E-04 rms(broyden)= 0.15969E-04 + rms(prec ) = 0.18404E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3681 + 2.8858 2.4375 2.2083 1.9511 1.4043 0.9999 0.9999 0.8262 0.8262 0.7450 + 0.6568 0.4766 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42996313 + -V(xc)+E(xc) XCENC = 2.14470772 + PAW double counting = 1.08824112 -1.12950337 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09486415 + --------------------------------------------------- + free energy TOTEN = -19.42138181 eV + + energy without entropy = -19.42138181 + + +----------------------------------------- Iteration 2( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.3767: real time 0.3793 + HAMIL1: cpu time 2.1193: real time 2.1343 + LRDIAG: cpu time 1.3955: real time 1.4051 + LRDIIS: cpu time 6.7617: real time 6.8125 + LRDIAG: cpu time 1.3770: real time 1.3863 + MIXING: cpu time 0.0147: real time 0.0148 + -------------------------------------------- + LOOP: cpu time 12.5579: real time 12.6500 + + Broyden mixing: + rms(total) = 0.11247E-04 rms(broyden)= 0.11222E-04 + rms(prec ) = 0.12289E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3019 + 2.8880 2.4711 2.1482 2.0093 1.3736 0.9974 0.9974 0.8232 0.8232 0.6836 + 0.6698 0.6698 0.3699 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42996190 + -V(xc)+E(xc) XCENC = 2.14470959 + PAW double counting = 1.08824225 -1.12950337 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09484867 + --------------------------------------------------- + free energy TOTEN = -19.42136210 eV + + energy without entropy = -19.42136210 + + +----------------------------------------- Iteration 2( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.3783: real time 0.3810 + HAMIL1: cpu time 2.0938: real time 2.1085 + LRDIAG: cpu time 1.3926: real time 1.4025 + LRDIIS: cpu time 7.1604: real time 7.2146 + LRDIAG: cpu time 1.3780: real time 1.3873 + MIXING: cpu time 0.0153: real time 0.0154 + -------------------------------------------- + LOOP: cpu time 12.9147: real time 13.0102 + + Broyden mixing: + rms(total) = 0.94211E-05 rms(broyden)= 0.93907E-05 + rms(prec ) = 0.10291E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2666 + 2.8881 2.4839 2.2062 1.9779 1.3644 0.9887 0.9887 0.8428 0.8428 0.7661 + 0.7719 0.7719 0.5886 0.2498 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995884 + -V(xc)+E(xc) XCENC = 2.14470742 + PAW double counting = 1.08823744 -1.12949839 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09486011 + --------------------------------------------------- + free energy TOTEN = -19.42137247 eV + + energy without entropy = -19.42137247 + + +----------------------------------------- Iteration 2( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.3720: real time 0.3746 + HAMIL1: cpu time 2.1140: real time 2.1287 + LRDIAG: cpu time 1.4026: real time 1.4125 + LRDIIS: cpu time 6.8960: real time 6.9472 + LRDIAG: cpu time 1.3774: real time 1.3866 + MIXING: cpu time 0.0166: real time 0.0167 + -------------------------------------------- + LOOP: cpu time 12.6819: real time 12.7744 + + Broyden mixing: + rms(total) = 0.90437E-05 rms(broyden)= 0.90142E-05 + rms(prec ) = 0.96625E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2237 + 2.8876 2.4938 2.2157 1.9838 1.3331 1.0233 1.0233 0.8864 0.8864 0.8137 + 0.8137 0.7719 0.6180 0.4058 0.1988 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995962 + -V(xc)+E(xc) XCENC = 2.14470816 + PAW double counting = 1.08823713 -1.12949789 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09485770 + --------------------------------------------------- + free energy TOTEN = -19.42136992 eV + + energy without entropy = -19.42136992 + + +----------------------------------------- Iteration 2( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.3765: real time 0.3790 + HAMIL1: cpu time 2.0901: real time 2.1045 + LRDIAG: cpu time 1.3966: real time 1.4066 + LRDIIS: cpu time 7.2812: real time 7.3351 + LRDIAG: cpu time 1.3779: real time 1.3871 + MIXING: cpu time 0.0163: real time 0.0165 + -------------------------------------------- + LOOP: cpu time 13.0388: real time 13.1341 + + Broyden mixing: + rms(total) = 0.10198E-04 rms(broyden)= 0.10167E-04 + rms(prec ) = 0.11020E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1742 + 2.8910 2.4711 2.2241 1.9901 1.3193 1.1235 1.1235 0.8659 0.8659 0.8346 + 0.8346 0.7825 0.6077 0.3418 0.3418 0.1697 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995902 + -V(xc)+E(xc) XCENC = 2.14470766 + PAW double counting = 1.08823412 -1.12949464 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09490984 + --------------------------------------------------- + free energy TOTEN = -19.42142171 eV + + energy without entropy = -19.42142171 + + +----------------------------------------- Iteration 2( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.3813: real time 0.3842 + HAMIL1: cpu time 2.0864: real time 2.1013 + LRDIAG: cpu time 1.3852: real time 1.3951 + LRDIIS: cpu time 7.1718: real time 7.2268 + LRDIAG: cpu time 1.3785: real time 1.3883 + MIXING: cpu time 0.0162: real time 0.0164 + -------------------------------------------- + LOOP: cpu time 12.9209: real time 13.0183 + + Broyden mixing: + rms(total) = 0.78799E-05 rms(broyden)= 0.78376E-05 + rms(prec ) = 0.83607E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1337 + 2.8900 2.4880 2.2329 1.9905 1.3133 1.1166 1.1166 0.9191 0.9191 0.8304 + 0.8304 0.7698 0.6174 0.3693 0.3693 0.3493 0.1516 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995943 + -V(xc)+E(xc) XCENC = 2.14470861 + PAW double counting = 1.08823469 -1.12949501 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09487260 + --------------------------------------------------- + free energy TOTEN = -19.42138373 eV + + energy without entropy = -19.42138373 + + +----------------------------------------- Iteration 2( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.3760: real time 0.3789 + HAMIL1: cpu time 2.1027: real time 2.1181 + LRDIAG: cpu time 1.4009: real time 1.4117 + LRDIIS: cpu time 7.3400: real time 7.3957 + LRDIAG: cpu time 1.3728: real time 1.3820 + MIXING: cpu time 0.0167: real time 0.0169 + -------------------------------------------- + LOOP: cpu time 13.1178: real time 13.2168 + + Broyden mixing: + rms(total) = 0.87971E-05 rms(broyden)= 0.87616E-05 + rms(prec ) = 0.95009E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0984 + 2.8903 2.5112 2.2550 1.9765 1.3159 1.1564 1.1564 0.8964 0.8964 0.8398 + 0.8398 0.7745 0.6165 0.4570 0.4570 0.3597 0.2369 0.1353 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995900 + -V(xc)+E(xc) XCENC = 2.14470798 + PAW double counting = 1.08823407 -1.12949444 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09486298 + --------------------------------------------------- + free energy TOTEN = -19.42137437 eV + + energy without entropy = -19.42137437 + + +----------------------------------------- Iteration 2( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.3733: real time 0.3760 + HAMIL1: cpu time 2.0834: real time 2.0987 + LRDIAG: cpu time 1.3951: real time 1.4057 + LRDIIS: cpu time 7.2003: real time 7.2550 + LRDIAG: cpu time 1.3717: real time 1.3810 + MIXING: cpu time 0.0180: real time 0.0181 + -------------------------------------------- + LOOP: cpu time 12.9537: real time 13.0510 + + Broyden mixing: + rms(total) = 0.71599E-05 rms(broyden)= 0.71138E-05 + rms(prec ) = 0.75481E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0694 + 2.8932 2.5514 2.2795 1.9571 1.3860 1.1510 1.1510 0.8689 0.8689 0.8387 + 0.8387 0.7837 0.6025 0.5466 0.5466 0.3590 0.3590 0.2106 0.1264 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995933 + -V(xc)+E(xc) XCENC = 2.14470838 + PAW double counting = 1.08823425 -1.12949471 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09487280 + --------------------------------------------------- + free energy TOTEN = -19.42138420 eV + + energy without entropy = -19.42138420 + + +----------------------------------------- Iteration 2( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.3801: real time 0.3829 + HAMIL1: cpu time 2.0966: real time 2.1116 + LRDIAG: cpu time 1.3916: real time 1.4020 + LRDIIS: cpu time 7.4612: real time 7.5168 + LRDIAG: cpu time 1.3763: real time 1.3864 + MIXING: cpu time 0.0183: real time 0.0184 + -------------------------------------------- + LOOP: cpu time 13.2290: real time 13.3282 + + Broyden mixing: + rms(total) = 0.86857E-05 rms(broyden)= 0.86472E-05 + rms(prec ) = 0.92467E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0439 + 2.8941 2.5456 2.2690 1.9709 1.3479 1.3479 1.3045 0.8521 0.8521 0.8285 + 0.8285 0.7833 0.6104 0.6104 0.5899 0.3084 0.3084 0.3144 0.1902 0.1209 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995946 + -V(xc)+E(xc) XCENC = 2.14470846 + PAW double counting = 1.08823453 -1.12949511 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09490072 + --------------------------------------------------- + free energy TOTEN = -19.42141229 eV + + energy without entropy = -19.42141229 + + +----------------------------------------- Iteration 2( 23) --------------------------------------- + + + POT+DIJ: cpu time 0.3765: real time 0.3794 + HAMIL1: cpu time 2.1128: real time 2.1286 + LRDIAG: cpu time 1.4119: real time 1.4233 + LRDIIS: cpu time 7.3444: real time 7.4044 + LRDIAG: cpu time 1.3688: real time 1.3782 + MIXING: cpu time 0.0195: real time 0.0197 + -------------------------------------------- + LOOP: cpu time 13.1818: real time 13.2871 + + Broyden mixing: + rms(total) = 0.79596E-05 rms(broyden)= 0.79213E-05 + rms(prec ) = 0.83891E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0085 + 2.8922 2.5348 2.2611 1.9907 1.4548 1.4548 1.2374 0.8539 0.8539 0.7875 + 0.8130 0.8130 0.6391 0.6391 0.5882 0.2828 0.2828 0.2681 0.2681 0.1113 + 0.1529 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995915 + -V(xc)+E(xc) XCENC = 2.14470815 + PAW double counting = 1.08823381 -1.12949418 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09489359 + --------------------------------------------------- + free energy TOTEN = -19.42140497 eV + + energy without entropy = -19.42140497 + + +----------------------------------------- Iteration 2( 24) --------------------------------------- + + + POT+DIJ: cpu time 0.3766: real time 0.3793 + HAMIL1: cpu time 2.1028: real time 2.1176 + LRDIAG: cpu time 1.3951: real time 1.4054 + LRDIIS: cpu time 7.4743: real time 7.5307 + LRDIAG: cpu time 1.3803: real time 1.3898 + MIXING: cpu time 0.0180: real time 0.0182 + -------------------------------------------- + LOOP: cpu time 13.2756: real time 13.3735 + + Broyden mixing: + rms(total) = 0.83010E-05 rms(broyden)= 0.82653E-05 + rms(prec ) = 0.89020E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9764 + 2.8909 2.5488 2.2645 1.9841 1.4855 1.4855 1.2483 0.8591 0.8591 0.7885 + 0.8049 0.8049 0.6530 0.6530 0.5802 0.2787 0.2787 0.2805 0.2805 0.2224 + 0.0953 0.1344 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42995888 + -V(xc)+E(xc) XCENC = 2.14470774 + PAW double counting = 1.08823322 -1.12949346 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09485264 + --------------------------------------------------- + free energy TOTEN = -19.42136403 eV + + energy without entropy = -19.42136403 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : -0.000 40.902 -0.158 + dielectric tensor component 2 : -0.000 6.954 -0.023 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.0930: real time 0.0936 + FORNL : cpu time 1.5869: real time 1.6000 + STRESS: cpu time 4.9109: real time 4.9485 + FORCOR: cpu time 0.2408: real time 0.2425 + OFIELD: cpu time 0.0006: real time 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-0.63482 6.00000) + 7.58456 9.48070 0.40437 0.00251 -5.53368 0.01593 ( -0.63484 6.00000) + 1.89614 1.89614 2.80551 0.00720 -1.12000 0.00359 ( -0.63483 6.00000) + 1.89614 5.68842 2.80551 0.00471 -1.12331 0.00014 ( -0.63483 6.00000) + 1.89614 9.48070 2.80551 0.00453 -1.12617 0.00233 ( -0.63485 6.00000) + 5.68842 1.89614 2.80551 0.00004 -1.12424 0.02531 ( -0.63476 6.00000) + 5.68842 5.68842 2.80551 0.00004 -1.11805 0.06121 ( -0.63468 6.00000) + 5.68842 9.48070 2.80551 0.00002 -1.11966 0.01871 ( -0.63487 6.00000) + 9.48070 1.89614 2.80551 -0.00712 -1.11998 0.00358 ( -0.63483 6.00000) + 9.48070 5.68842 2.80551 -0.00469 -1.12330 0.00013 ( -0.63483 6.00000) + 9.48070 9.48070 2.80551 -0.00447 -1.12617 0.00233 ( -0.63486 6.00000) + ----------------------------------------------------------------------------------------- + total drift (improves with k-points): 0.00028 0.00396 0.00046 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.7077: real time 0.7586 + HAMIL1: cpu time 2.2344: real time 2.3449 + LRDIAG: cpu time 1.3944: real time 1.4117 + LRDIIS: cpu time 3.9532: real time 3.9863 + LRDIAG: cpu time 1.3807: real time 1.3905 + -------------------------------------------- + LOOP: cpu time 9.6848: real time 9.9090 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.49362747 + --------------------------------------------------- + free energy TOTEN = -16.49362747 eV + + energy without entropy = -16.49362747 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.3774: real time 0.3802 + HAMIL1: cpu time 2.1217: real time 2.1375 + LRDIAG: cpu time 1.4068: real time 1.4168 + LRDIIS: cpu time 3.2533: real time 3.2795 + LRDIAG: cpu time 1.3726: real time 1.3823 + MIXING: cpu time 0.0109: real time 0.0110 + -------------------------------------------- + LOOP: cpu time 9.0977: real time 9.1676 + + Broyden mixing: + rms(total) = 0.77294E+00 rms(broyden)= 0.77165E+00 + rms(prec ) = 0.94692E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.39517655 + --------------------------------------------------- + free energy TOTEN = -19.39517655 eV + + energy without entropy = -19.39517655 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3718: real time 0.3745 + HAMIL1: cpu time 2.0976: real time 2.1127 + LRDIAG: cpu time 1.4044: real time 1.4167 + LRDIIS: cpu time 5.3979: real time 5.4395 + LRDIAG: cpu time 1.3594: real time 1.3689 + MIXING: cpu time 0.0106: real time 0.0107 + -------------------------------------------- + LOOP: cpu time 11.1642: real time 11.2503 + + Broyden mixing: + rms(total) = 0.43912E+00 rms(broyden)= 0.43885E+00 + rms(prec ) = 0.50894E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8398 + 0.8398 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.54500857 + -V(xc)+E(xc) XCENC = 0.39315751 + PAW double counting = 0.94732011 -0.98371354 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.23123315 + --------------------------------------------------- + free energy TOTEN = -18.41947763 eV + + energy without entropy = -18.41947763 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3688: real time 0.3713 + HAMIL1: cpu time 2.1202: real time 2.1357 + LRDIAG: cpu time 1.3861: real time 1.3966 + LRDIIS: cpu time 4.5486: real time 4.5841 + LRDIAG: cpu time 1.3582: real time 1.3680 + MIXING: cpu time 0.0108: real time 0.0109 + -------------------------------------------- + LOOP: cpu time 10.3182: real time 10.3970 + + Broyden mixing: + rms(total) = 0.22706E+00 rms(broyden)= 0.22704E+00 + rms(prec ) = 0.26149E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4233 + 0.7815 2.0652 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.66880258 + -V(xc)+E(xc) XCENC = 0.74852230 + PAW double counting = 0.70562641 -0.74427448 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.13667090 + --------------------------------------------------- + free energy TOTEN = -18.09559924 eV + + energy without entropy = -18.09559924 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3774: real time 0.3800 + HAMIL1: cpu time 2.1166: real time 2.1318 + LRDIAG: cpu time 1.4018: real time 1.4116 + LRDIIS: cpu time 4.5417: real time 4.5765 + LRDIAG: cpu time 1.3634: real time 1.3733 + MIXING: cpu time 0.0108: real time 0.0109 + -------------------------------------------- + LOOP: cpu time 10.3302: real time 10.4073 + + Broyden mixing: + rms(total) = 0.75556E-01 rms(broyden)= 0.75504E-01 + rms(prec ) = 0.91460E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4155 + 2.3791 0.9338 0.9338 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.33611455 + -V(xc)+E(xc) XCENC = 1.77030788 + PAW double counting = 1.01345255 -1.06836986 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96708428 + --------------------------------------------------- + free energy TOTEN = -17.58780826 eV + + energy without entropy = -17.58780826 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3744: real time 0.3771 + HAMIL1: cpu time 2.1225: real time 2.1378 + LRDIAG: cpu time 1.3884: real time 1.3989 + LRDIIS: cpu time 5.1571: real time 5.1973 + LRDIAG: cpu time 1.3806: real time 1.3902 + MIXING: cpu time 0.0116: real time 0.0117 + -------------------------------------------- + LOOP: cpu time 10.9359: real time 11.0188 + + Broyden mixing: + rms(total) = 0.24625E-01 rms(broyden)= 0.24615E-01 + rms(prec ) = 0.27326E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4254 + 2.5865 1.4843 0.8153 0.8153 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.49709899 + -V(xc)+E(xc) XCENC = 2.01364854 + PAW double counting = 1.13476883 -1.18986826 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.93160431 + --------------------------------------------------- + free energy TOTEN = -17.47015418 eV + + energy without entropy = -17.47015418 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3834: real time 0.3863 + HAMIL1: cpu time 2.1191: real time 2.1340 + LRDIAG: cpu time 1.3881: real time 1.3986 + LRDIIS: cpu time 5.3045: real time 5.3447 + LRDIAG: cpu time 1.3642: real time 1.3737 + MIXING: cpu time 0.0115: real time 0.0115 + -------------------------------------------- + LOOP: cpu time 11.1140: real time 11.1967 + + Broyden mixing: + rms(total) = 0.23419E-01 rms(broyden)= 0.23404E-01 + rms(prec ) = 0.29027E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3968 + 2.6065 1.8145 0.9341 0.9341 0.6952 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.54034671 + -V(xc)+E(xc) XCENC = 2.10137456 + PAW double counting = 1.14331090 -1.19706222 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.94065790 + --------------------------------------------------- + free energy TOTEN = -17.43338136 eV + + energy without entropy = -17.43338136 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3767: real time 0.3794 + HAMIL1: cpu time 2.0929: real time 2.1078 + LRDIAG: cpu time 1.3714: real time 1.3816 + LRDIIS: cpu time 5.3366: real time 5.3761 + LRDIAG: cpu time 1.3663: real time 1.3760 + MIXING: cpu time 0.0115: real time 0.0116 + -------------------------------------------- + LOOP: cpu time 11.0918: real time 11.1735 + + Broyden mixing: + rms(total) = 0.36782E-02 rms(broyden)= 0.36608E-02 + rms(prec ) = 0.40443E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4136 + 2.6725 1.8836 1.3328 0.9424 0.9424 0.7082 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52562580 + -V(xc)+E(xc) XCENC = 2.11167218 + PAW double counting = 1.10383157 -1.15658753 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96312495 + --------------------------------------------------- + free energy TOTEN = -17.42983453 eV + + energy without entropy = -17.42983453 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3786: real time 0.3812 + HAMIL1: cpu time 2.0915: real time 2.1065 + LRDIAG: cpu time 1.3990: real time 1.4085 + LRDIIS: cpu time 5.8304: real time 5.8748 + LRDIAG: cpu time 1.3471: real time 1.3563 + MIXING: cpu time 0.0119: real time 0.0120 + -------------------------------------------- + LOOP: cpu time 11.5886: real time 11.6742 + + Broyden mixing: + rms(total) = 0.25799E-02 rms(broyden)= 0.25761E-02 + rms(prec ) = 0.30703E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4317 + 2.6775 2.3789 1.5264 0.9468 0.9468 0.8193 0.7264 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52842832 + -V(xc)+E(xc) XCENC = 2.12357155 + PAW double counting = 1.10225680 -1.15529544 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96754936 + --------------------------------------------------- + free energy TOTEN = -17.42544477 eV + + energy without entropy = -17.42544477 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3810: real time 0.3837 + HAMIL1: cpu time 2.1174: real time 2.1325 + LRDIAG: cpu time 1.3903: real time 1.4007 + LRDIIS: cpu time 6.2556: real time 6.3043 + LRDIAG: cpu time 1.3769: real time 1.3864 + MIXING: cpu time 0.0131: real time 0.0131 + -------------------------------------------- + LOOP: cpu time 12.0361: real time 12.1271 + + Broyden mixing: + rms(total) = 0.82332E-03 rms(broyden)= 0.82313E-03 + rms(prec ) = 0.97533E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4161 + 2.5824 2.5824 1.5868 0.9829 0.9829 0.7197 0.9456 0.9456 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52920559 + -V(xc)+E(xc) XCENC = 2.12643179 + PAW double counting = 1.10213992 -1.15521502 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96869052 + --------------------------------------------------- + free energy TOTEN = -17.42453942 eV + + energy without entropy = -17.42453942 + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.3758: real time 0.3786 + HAMIL1: cpu time 2.1010: real time 2.1162 + LRDIAG: cpu time 1.3932: real time 1.4033 + LRDIIS: cpu time 6.8127: real time 6.8654 + LRDIAG: cpu time 1.3708: real time 1.3802 + MIXING: cpu time 0.0131: real time 0.0131 + -------------------------------------------- + LOOP: cpu time 12.5894: real time 12.6845 + + Broyden mixing: + rms(total) = 0.35798E-03 rms(broyden)= 0.35727E-03 + rms(prec ) = 0.41982E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4334 + 2.6752 2.6752 1.8883 1.3685 0.9777 0.9777 0.8921 0.7103 0.7357 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52951889 + -V(xc)+E(xc) XCENC = 2.12669881 + PAW double counting = 1.10209889 -1.15517226 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96865514 + --------------------------------------------------- + free energy TOTEN = -17.42454859 eV + + energy without entropy = -17.42454859 + + +----------------------------------------- Iteration 3( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.3769: real time 0.3797 + HAMIL1: cpu time 2.1223: real time 2.1378 + LRDIAG: cpu time 1.3789: real time 1.3891 + LRDIIS: cpu time 6.7982: real time 6.8512 + LRDIAG: cpu time 1.3699: real time 1.3795 + MIXING: cpu time 0.0130: real time 0.0131 + -------------------------------------------- + LOOP: cpu time 12.5961: real time 12.6919 + + Broyden mixing: + rms(total) = 0.10064E-03 rms(broyden)= 0.10059E-03 + rms(prec ) = 0.12192E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4024 + 2.8873 2.5036 1.9838 1.4075 0.9821 0.9821 0.9400 0.9400 0.7232 0.6741 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52985556 + -V(xc)+E(xc) XCENC = 2.12761278 + PAW double counting = 1.10173281 -1.15479782 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96876909 + --------------------------------------------------- + free energy TOTEN = -17.42407689 eV + + energy without entropy = -17.42407689 + + +----------------------------------------- Iteration 3( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.3753: real time 0.3780 + HAMIL1: cpu time 2.1211: real time 2.1363 + LRDIAG: cpu time 1.3994: real time 1.4104 + LRDIIS: cpu time 7.2532: real time 7.3081 + LRDIAG: cpu time 1.3566: real time 1.3656 + MIXING: cpu time 0.0143: real time 0.0144 + -------------------------------------------- + LOOP: cpu time 13.0662: real time 13.1638 + + Broyden mixing: + rms(total) = 0.41473E-04 rms(broyden)= 0.41408E-04 + rms(prec ) = 0.48556E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3868 + 2.9278 2.4457 1.9605 1.4938 1.4152 0.9839 0.9839 0.8539 0.8539 0.7202 + 0.6158 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52996595 + -V(xc)+E(xc) XCENC = 2.12793353 + PAW double counting = 1.10170202 -1.15476479 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96884417 + --------------------------------------------------- + free energy TOTEN = -17.42393936 eV + + energy without entropy = -17.42393936 + + +----------------------------------------- Iteration 3( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.3718: real time 0.3744 + HAMIL1: cpu time 2.1186: real time 2.1334 + LRDIAG: cpu time 1.3900: real time 1.4000 + LRDIIS: cpu time 6.8643: real time 6.9152 + LRDIAG: cpu time 1.3764: real time 1.3853 + MIXING: cpu time 0.0146: real time 0.0147 + -------------------------------------------- + LOOP: cpu time 12.6408: real time 12.7326 + + Broyden mixing: + rms(total) = 0.18445E-04 rms(broyden)= 0.18432E-04 + rms(prec ) = 0.21222E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3893 + 2.9350 2.4269 2.0559 2.0559 1.3866 0.9880 0.9880 0.9220 0.9220 0.7296 + 0.7028 0.5590 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000947 + -V(xc)+E(xc) XCENC = 2.12800951 + PAW double counting = 1.10178512 -1.15484814 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96886460 + --------------------------------------------------- + free energy TOTEN = -17.42392758 eV + + energy without entropy = -17.42392758 + + +----------------------------------------- Iteration 3( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.3754: real time 0.3781 + HAMIL1: cpu time 2.0890: real time 2.1035 + LRDIAG: cpu time 1.4025: real time 1.4128 + LRDIIS: cpu time 7.4169: real time 7.4722 + LRDIAG: cpu time 1.3750: real time 1.3846 + MIXING: cpu time 0.0147: real time 0.0148 + -------------------------------------------- + LOOP: cpu time 13.1789: real time 13.2761 + + Broyden mixing: + rms(total) = 0.12723E-04 rms(broyden)= 0.12700E-04 + rms(prec ) = 0.15072E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3581 + 2.9293 2.4514 2.2496 2.0576 1.3846 0.9846 0.9846 1.0354 0.9016 0.7107 + 0.7445 0.7445 0.4766 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53001114 + -V(xc)+E(xc) XCENC = 2.12800936 + PAW double counting = 1.10183257 -1.15489445 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96880572 + --------------------------------------------------- + free energy TOTEN = -17.42386938 eV + + energy without entropy = -17.42386938 + + +----------------------------------------- Iteration 3( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.3785: real time 0.3812 + HAMIL1: cpu time 2.0974: real time 2.1117 + LRDIAG: cpu time 1.4040: real time 1.4144 + LRDIIS: cpu time 7.0667: real time 7.1186 + LRDIAG: cpu time 1.3669: real time 1.3758 + MIXING: cpu time 0.0157: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 12.8801: real time 12.9733 + + Broyden mixing: + rms(total) = 0.50278E-05 rms(broyden)= 0.50069E-05 + rms(prec ) = 0.56247E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3130 + 2.9338 2.4946 2.2748 2.0353 1.3801 0.9835 0.9835 1.1188 0.8745 0.7931 + 0.7931 0.7161 0.5900 0.4110 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000639 + -V(xc)+E(xc) XCENC = 2.12800232 + PAW double counting = 1.10183110 -1.15489288 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96888127 + --------------------------------------------------- + free energy TOTEN = -17.42394712 eV + + energy without entropy = -17.42394712 + + +----------------------------------------- Iteration 3( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.3802: real time 0.3827 + HAMIL1: cpu time 2.1141: real time 2.1288 + LRDIAG: cpu time 1.3877: real time 1.3980 + LRDIIS: cpu time 7.4325: real time 7.4885 + LRDIAG: cpu time 1.3716: real time 1.3808 + MIXING: cpu time 0.0156: real time 0.0157 + -------------------------------------------- + LOOP: cpu time 13.1970: real time 13.2946 + + Broyden mixing: + rms(total) = 0.52343E-05 rms(broyden)= 0.52227E-05 + rms(prec ) = 0.58162E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2724 + 2.9305 2.5897 2.3126 1.9899 1.4277 1.1736 0.9811 0.9811 0.8329 0.8329 + 0.7076 0.7319 0.7319 0.5450 0.3179 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000621 + -V(xc)+E(xc) XCENC = 2.12800260 + PAW double counting = 1.10183096 -1.15489252 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96884697 + --------------------------------------------------- + free energy TOTEN = -17.42391214 eV + + energy without entropy = -17.42391214 + + +----------------------------------------- Iteration 3( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.3800: real time 0.3827 + HAMIL1: cpu time 2.0947: real time 2.1101 + LRDIAG: cpu time 1.3918: real time 1.4012 + LRDIIS: cpu time 7.2138: real time 7.2664 + LRDIAG: cpu time 1.3567: real time 1.3656 + MIXING: cpu time 0.0162: real time 0.0163 + -------------------------------------------- + LOOP: cpu time 12.9859: real time 13.0798 + + Broyden mixing: + rms(total) = 0.31561E-05 rms(broyden)= 0.31423E-05 + rms(prec ) = 0.34294E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2338 + 2.9322 2.6319 2.3157 1.9680 1.4468 1.2864 0.9784 0.9784 0.8583 0.8583 + 0.7306 0.7306 0.6407 0.6407 0.4841 0.2593 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000616 + -V(xc)+E(xc) XCENC = 2.12800216 + PAW double counting = 1.10183071 -1.15489251 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96885264 + --------------------------------------------------- + free energy TOTEN = -17.42391844 eV + + energy without entropy = -17.42391844 + + +----------------------------------------- Iteration 3( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.3792: real time 0.3820 + HAMIL1: cpu time 2.1017: real time 2.1167 + LRDIAG: cpu time 1.4008: real time 1.4106 + LRDIIS: cpu time 7.5741: real time 7.6295 + LRDIAG: cpu time 1.3758: real time 1.3850 + MIXING: cpu time 0.0158: real time 0.0159 + -------------------------------------------- + LOOP: cpu time 13.3743: real time 13.4712 + + Broyden mixing: + rms(total) = 0.36228E-05 rms(broyden)= 0.36136E-05 + rms(prec ) = 0.39699E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1925 + 2.9382 2.6132 2.3209 1.9953 1.4571 1.3520 0.9811 0.9811 0.8555 0.8555 + 0.7258 0.7258 0.6631 0.6631 0.5607 0.3862 0.1984 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53000645 + -V(xc)+E(xc) XCENC = 2.12800277 + PAW double counting = 1.10183000 -1.15489186 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96888514 + --------------------------------------------------- + free energy TOTEN = -17.42395069 eV + + energy without entropy = -17.42395069 + + +----------------------------------------- Iteration 3( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.3835: real time 0.3861 + HAMIL1: cpu time 2.0816: real time 2.0960 + LRDIAG: cpu time 1.3818: real time 1.3917 + LRDIIS: cpu time 7.2955: real time 7.3494 + LRDIAG: cpu time 1.3692: real time 1.3784 + MIXING: cpu time 0.0164: real time 0.0165 + -------------------------------------------- + LOOP: cpu time 13.0510: real time 13.1451 + + Broyden mixing: + rms(total) = 0.33250E-05 rms(broyden)= 0.33162E-05 + rms(prec ) = 0.35098E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1453 + 2.9434 2.6090 2.3147 2.0083 1.4528 1.4528 0.9822 0.9822 0.8574 0.8574 + 0.7590 0.7590 0.6970 0.5854 0.4500 0.4500 0.2988 0.1551 + + Free energy of the ion-electron system (eV) 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0.00000 + 2 -0.00000 -1.12146 0.00327 + 3 -0.00002 -0.00159 -2.89272 + ion 77 + 1 -5.50022 0.00001 -0.00001 + 2 0.00002 -1.11011 0.04876 + 3 0.00001 0.00018 -2.87009 + ion 78 + 1 -5.57127 0.00001 -0.00002 + 2 -0.00002 -1.13671 0.05935 + 3 0.00003 -0.00070 -2.90861 + ion 79 + 1 -5.53663 0.00045 0.00003 + 2 -0.00025 -1.12194 -0.00060 + 3 -0.00005 -0.00091 -2.89381 + ion 80 + 1 -5.53428 -0.00033 0.00241 + 2 0.00794 -1.12111 0.00320 + 3 0.00598 0.00058 -2.89616 + ion 81 + 1 -5.53906 0.00004 -0.00217 + 2 0.01011 -1.12653 0.00385 + 3 -0.00600 0.00026 -2.89130 + ion 82 + 1 -1.12220 0.00002 0.00000 + 2 0.00001 -5.53578 -0.00356 + 3 0.00001 0.00169 -2.89310 + ion 83 + 1 -1.12276 0.00002 0.00000 + 2 0.00000 -5.53785 0.00848 + 3 0.00005 0.00009 -2.89127 + ion 84 + 1 -1.12156 0.00002 -0.00001 + 2 0.00001 -5.53689 0.00809 + 3 -0.00000 -0.00088 -2.89610 + ion 85 + 1 -1.12340 0.00402 0.00004 + 2 -0.00073 -5.53385 -0.00904 + 3 -0.00019 0.00745 -2.89370 + ion 86 + 1 -1.12341 -0.00387 -0.00123 + 2 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-5.53367 0.01588 + 3 -0.00123 0.00134 -2.90028 + ion 97 + 1 -1.12173 -0.00227 0.00156 + 2 0.00195 -5.53666 0.01752 + 3 -0.00135 0.00159 -2.88716 + ion 98 + 1 -1.12366 0.00441 -0.00065 + 2 0.00046 -5.54253 0.00292 + 3 -0.00004 -0.00351 -2.89241 + ion 99 + 1 -1.12503 -0.00199 -0.00163 + 2 0.00250 -5.53371 0.01592 + 3 0.00122 0.00137 -2.90030 + ion 100 + 1 -5.53672 -0.00061 0.00174 + 2 0.00719 -1.12004 0.00359 + 3 0.01046 0.00077 -2.89906 + ion 101 + 1 -5.53621 0.00258 0.00036 + 2 0.00471 -1.12335 0.00014 + 3 -0.00006 0.00232 -2.89336 + ion 102 + 1 -5.53623 -0.00060 -0.00148 + 2 0.00452 -1.12621 0.00232 + 3 -0.01100 0.00018 -2.89030 + ion 103 + 1 -5.49530 0.00000 -0.00002 + 2 0.00004 -1.12428 0.02531 + 3 -0.00005 0.00995 -2.89377 + ion 104 + 1 -5.54896 0.00001 0.00005 + 2 0.00003 -1.11809 0.06121 + 3 -0.00000 0.09702 -2.86556 + ion 105 + 1 -5.57852 0.00003 0.00002 + 2 0.00002 -1.11969 0.01870 + 3 -0.00000 0.00909 -2.89714 + ion 106 + 1 -5.53681 0.00061 -0.00172 + 2 -0.00712 -1.12002 0.00357 + 3 -0.01051 0.00074 -2.89907 + ion 107 + 1 -5.53626 -0.00260 -0.00033 + 2 -0.00469 -1.12333 0.00012 + 3 0.00005 0.00235 -2.89336 + ion 108 + 1 -5.53621 0.00067 0.00148 + 2 -0.00448 -1.12621 0.00232 + 3 0.01102 0.00014 -2.89031 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 1925.3011: real time 1966.6812 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 266717. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19548. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 1936.754 + User time (sec): 1881.984 + System time (sec): 54.769 + Elapsed time (sec): 1989.211 + + Maximum memory used (kb): 1090624. + Average memory used (kb): N/A + + Minor page faults: 903755 + Major page faults: 32 + Voluntary context switches: 107654 diff --git a/test/data/TiO2/Ti5_m0.1z_OUTCAR b/test/data/TiO2/Ti5_m0.1z_OUTCAR new file mode 100644 index 0000000..04e7675 --- /dev/null +++ b/test/data/TiO2/Ti5_m0.1z_OUTCAR @@ -0,0 +1,8412 @@ + vasp.6.3.0 20Jan22 (build Mar 29 2022 16:24:06) complex + + executed on Bridges2 date 2023.01.10 17:44:42 + running on 32 total cores + distrk: each k-point on 4 cores, 8 groups + distr: one band on NCORE= 1 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ICHARG = 2 + LWAVE = .FALSE. + LCHARG = .FALSE. + LVTOT = .FALSE. + NCORE = 1 + KPAR = 8 + EDIFF = 1E-7 + NELM = 80 + PREC = Normal + LREAL = Auto + NELMIN = 4 + ENCUT = 400.0 eV + ISPIN = 1 + ISMEAR = 0 + SIGMA = 0.10 + NSW = 0 + LEPSILON = .TRUE. + LPEAD = .TRUE. + ISYM = 0 + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| For optimal performance we recommend to set | +| NCORE = 2 up to number-of-cores-per-socket | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient on modern | +| multi-core architectures or massively parallel machines. Do your | +| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | +| Unfortunately you need to use the default for GW and RPA | +| calculations (for HF NCORE is supported but not extensively tested | +| yet). | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + VRHFIN =Ti: d3 s1 + LEXCH = PE + EATOM = 1042.5995 eV, 76.6289 Ry + + TITEL = PAW_PBE Ti_pv 07Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 47.880; ZVAL = 10.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 222.335; ENMIN = 166.751 eV + RCLOC = 1.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 482.848 + DEXC = 0.000 + RMAX = 2.564 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.538 radius for radial grids + RDEPT = 1.952 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -4865.3608 2.0000 + 2 0 0.50 -533.1368 2.0000 + 2 1 1.50 -440.5031 6.0000 + 3 0 0.50 -59.3186 2.0000 + 3 1 1.50 -35.7012 6.0000 + 3 2 2.50 -1.9157 3.0000 + 4 0 0.50 -3.7291 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -35.7012140 23 2.300 + 1 -1.3605826 23 2.300 + 2 -1.9156996 23 2.500 + 2 -0.4063033 23 2.500 + 0 -3.7290856 23 2.500 + 0 20.4087390 23 2.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.51 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 10.129 4.216 0.12E-04 0.72E-04 0.60E-07 + 1 9 10.129 5.422 0.84E-04 0.21E-03 0.15E-06 + 2 8 10.129 72.084 0.33E-03 0.35E-04 0.17E-06 + 2 8 10.129 65.965 0.33E-03 0.37E-04 0.17E-06 + 0 9 10.129 41.531 0.17E-03 0.19E-03 0.81E-07 + 0 9 10.129 16.290 0.12E-03 0.14E-03 0.64E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 24.76 + optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry + Optimized for a Real-space Cutoff 1.38 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 + 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 + 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 + 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 + PAW_PBE Ti_pv 07Sep2000 : + energy of atom 1 EATOM=-1042.5995 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Gamma in fractional coordinates (k-lattice) + 0.500000000 0.500000000 0.500000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + -0.250000 -0.250000 0.250000 2.000000 + 0.250000 -0.250000 0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.021974 0.021974 0.026029 2.000000 + -0.021974 0.021974 0.026029 2.000000 + -0.021974 -0.021974 0.026029 2.000000 + 0.021974 -0.021974 0.026029 2.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 8 k-points in 1st BZ + the following 8 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.250000 0.250000 0.250000 0.12500000 1 t-inv F + -0.250000 0.250000 0.250000 0.12500000 2 t-inv F + -0.250000 -0.250000 0.250000 0.12500000 3 t-inv F + 0.250000 -0.250000 0.250000 0.12500000 4 t-inv F + -0.250000 -0.250000 -0.250000 0.12500000 1 t-inv T + 0.250000 -0.250000 -0.250000 0.12500000 2 t-inv T + 0.250000 0.250000 -0.250000 0.12500000 3 t-inv T + -0.250000 0.250000 -0.250000 0.12500000 4 t-inv T + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 476 + number of dos NEDOS = 301 number of ions NIONS = 108 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 150528 + max r-space proj IRMAX = 1791 max aug-charges IRDMAX= 4900 + dimension x,y,z NGX = 56 NGY = 56 NGZ = 48 + dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 96 + support grid NGXF= 112 NGYF= 112 NGZF= 96 + ions per type = 36 72 + NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.31 a.u. + NGXF,Y,Z is equivalent to a cutoff of 16.37, 16.37, 16.62 a.u. + + SYSTEM = unknown system + POSCAR = Ti4 O8 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.55 18.55 15.66*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 80; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00050 -0.00050 + Ionic relaxation + EDIFFG = 0.1E-05 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.296E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 47.88 16.00 + Ionic Valenz + ZVAL = 10.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 792.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.53E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 11.51 77.68 + Fermi-wavevector in a.u.,A,eV,Ry = 1.408670 2.662001 26.998745 1.984352 + Thomas-Fermi vector in A = 2.530804 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= T determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + PEAD related settings: + LPEAD = T switch on PEAD + IPEAD = 4 finite difference order for dpsi/dk + LCALCPOL = F calculate macroscopic polarization + LCALCEPS = F calculate dielectric tensor + EFIELD_PEAD= 0.0000 0.0000 0.0000 + SKIP_EDOTP = F + LRPA = F + SKIP_SCF = F + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 80 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 1243.14 + direct lattice vectors reciprocal lattice vectors + 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 0.000000000 + 0.000000000 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 + 0.000000000 0.000000000 9.604574204 0.000000000 0.000000000 0.104117057 + + length of vectors + 11.376843452 11.376843452 9.604574204 0.087897843 0.087897843 0.104117057 + + + + k-points in units of 2pi/SCALE and weight: K-Points + 0.02197446 0.02197446 0.02602926 0.250 + -0.02197446 0.02197446 0.02602926 0.250 + -0.02197446 -0.02197446 0.02602926 0.250 + 0.02197446 -0.02197446 0.02602926 0.250 + + k-points in reciprocal lattice and weights: K-Points + 0.25000000 0.25000000 0.25000000 0.250 + -0.25000000 0.25000000 0.25000000 0.250 + -0.25000000 -0.25000000 0.25000000 0.250 + 0.25000000 -0.25000000 0.25000000 0.250 + + position of ions in fractional coordinates (direct lattice) + 0.16666667 0.16666667 0.50000000 + 0.16666667 0.50000000 0.50000000 + 0.16666667 0.83333331 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plane-waves: 22590 + maximum index in each direction: + IXMAX= 18 IYMAX= 18 IZMAX= 15 + IXMIN= -18 IYMIN= -18 IZMIN= -15 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 266716. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19547. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + INWAV: cpu time 0.0000: real time 0.0003 + Broyden mixing: mesh for mixing (old mesh) + NGX = 37 NGY = 37 NGZ = 31 + (NGX =112 NGY =112 NGZ = 96) + gives a total of 42439 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 792.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1743 + Maximum index for augmentation-charges 1189 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.165 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.5521: real time 0.5550 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.2160: real time 0.2185 + SETDIJ: cpu time 0.0091: real time 0.0093 + EDDAV: cpu time 14.2727: real time 14.3778 + DOS: cpu time 0.0035: real time 0.0037 + -------------------------------------------- + LOOP: cpu time 14.5014: real time 14.6092 + + eigenvalue-minimisations : 3824 + total energy-change (2. order) : 0.1156021E+05 (-0.3305646E+05) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18842.19623028 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86667867 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.13688668 + eigenvalues EBANDS = 3589.69579537 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 11560.21407260 eV + + energy without entropy = 11560.35095928 energy(sigma->0) = 11560.28251594 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 14.2322: real time 14.3368 + DOS: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 14.2331: real time 14.3378 + + eigenvalue-minimisations : 3808 + total energy-change (2. order) :-0.9987460E+04 (-0.9556646E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18842.19623028 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86667867 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.28468026 + eigenvalues EBANDS = -6397.61640399 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 1572.75407966 eV + + energy without entropy = 1573.03875992 energy(sigma->0) = 1572.89641979 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 16.1085: real time 16.2255 + DOS: cpu time 0.0013: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 16.1099: real time 16.2268 + + eigenvalue-minimisations : 4432 + total energy-change (2. order) :-0.2643271E+04 (-0.2571398E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18842.19623028 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86667867 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9041.17249895 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1070.51733505 eV + + energy without entropy = -1070.51733505 energy(sigma->0) = -1070.51733505 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 18.2441: real time 18.3776 + DOS: cpu time 0.0020: real time 0.0020 + -------------------------------------------- + LOOP: cpu time 18.2460: real time 18.3796 + + eigenvalue-minimisations : 5032 + total energy-change (2. order) :-0.2028489E+03 (-0.2017792E+03) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18842.19623028 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86667867 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9244.02141324 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1273.36624933 eV + + energy without entropy = -1273.36624933 energy(sigma->0) = -1273.36624933 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 17.7126: real time 17.8417 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.2313: real time 0.2339 + MIXING: cpu time 0.0119: real time 0.0120 + -------------------------------------------- + LOOP: cpu time 17.9580: real time 18.0898 + + eigenvalue-minimisations : 4920 + total energy-change (2. order) :-0.5233002E+01 (-0.5220953E+01) + number of electron 792.0003053 magnetization + augmentation part 202.2318785 magnetization + + Broyden mixing: + rms(total) = 0.17236E+02 rms(broyden)= 0.17235E+02 + rms(prec ) = 0.19172E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18842.19623028 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.86667867 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9249.25441539 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1278.59925148 eV + + energy without entropy = -1278.59925148 energy(sigma->0) = -1278.59925148 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.1838: real time 0.1854 + SETDIJ: cpu time 0.0243: real time 0.0245 + EDDAV: cpu time 17.8632: real time 17.9894 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2358: real time 0.2398 + MIXING: cpu time 0.0113: real time 0.0114 + -------------------------------------------- + LOOP: cpu time 18.3191: real time 18.4512 + + eigenvalue-minimisations : 4968 + total energy-change (2. order) : 0.3023982E+03 (-0.1970229E+03) + number of electron 792.0002461 magnetization + augmentation part 214.0984170 magnetization + + Broyden mixing: + rms(total) = 0.53087E+01 rms(broyden)= 0.53038E+01 + rms(prec ) = 0.58328E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9661 + 0.9661 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -19066.25304177 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3337.82635164 + PAW double counting = 68249.49102803 -68481.76497057 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8648.18464157 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -976.20104934 eV + + energy without entropy = -976.20104934 energy(sigma->0) = -976.20104934 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.1872: real time 0.1889 + SETDIJ: cpu time 0.0203: real time 0.0204 + EDDAV: cpu time 18.9854: real time 19.1210 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.2391: real time 0.2417 + MIXING: cpu time 0.0152: real time 0.0154 + -------------------------------------------- + LOOP: cpu time 19.4477: real time 19.5878 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) : 0.4227513E+01 (-0.2845845E+02) + number of electron 792.0002651 magnetization + augmentation part 207.3462399 magnetization + + Broyden mixing: + rms(total) = 0.45923E+01 rms(broyden)= 0.45920E+01 + rms(prec ) = 0.47840E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8469 + 0.7384 2.9554 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18909.29433635 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3318.63787006 + PAW double counting = 75263.91706594 -75507.28080820 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8770.63755252 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -971.97353618 eV + + energy without entropy = -971.97353618 energy(sigma->0) = -971.97353618 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.1929: real time 0.1945 + SETDIJ: cpu time 0.0173: real time 0.0174 + EDDAV: cpu time 18.1774: real time 18.3070 + DOS: cpu time 0.0005: real time 0.0006 + CHARGE: cpu time 0.2385: real time 0.2409 + MIXING: cpu time 0.0117: real time 0.0118 + -------------------------------------------- + LOOP: cpu time 18.6383: real time 18.7721 + + eigenvalue-minimisations : 5024 + total energy-change (2. order) :-0.1431653E+00 (-0.1102481E+02) + number of electron 792.0002586 magnetization + augmentation part 215.5747892 magnetization + + Broyden mixing: + rms(total) = 0.33738E+01 rms(broyden)= 0.33737E+01 + rms(prec ) = 0.36716E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2330 + 2.1655 0.9328 0.6008 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18532.32742943 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3303.85181883 + PAW double counting = 93914.73879432 -94230.45473582 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9060.60937433 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -972.11670153 eV + + energy without entropy = -972.11670153 energy(sigma->0) = -972.11670153 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.2120: real time 0.2139 + SETDIJ: cpu time 0.0198: real time 0.0199 + EDDAV: cpu time 17.9983: real time 18.1259 + DOS: cpu time 0.0039: real time 0.0039 + CHARGE: cpu time 0.2355: real time 0.2368 + MIXING: cpu time 0.0135: real time 0.0136 + -------------------------------------------- + LOOP: cpu time 18.4830: real time 18.6140 + + eigenvalue-minimisations : 5008 + total energy-change (2. order) : 0.5569065E+01 (-0.3478712E+01) + number of electron 792.0002633 magnetization + augmentation part 211.4548606 magnetization + + Broyden mixing: + rms(total) = 0.24746E+00 rms(broyden)= 0.24670E+00 + rms(prec ) = 0.27213E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2449 + 2.2084 1.0739 1.0739 0.6233 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18678.21772990 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3308.80327737 + PAW double counting = 88581.39965712 -88877.68017871 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8933.53688716 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.54763639 eV + + energy without entropy = -966.54763639 energy(sigma->0) = -966.54763639 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.2090: real time 0.2108 + SETDIJ: cpu time 0.0084: real time 0.0085 + EDDAV: cpu time 18.4657: real time 18.5949 + DOS: cpu time 0.0044: real time 0.0044 + CHARGE: cpu time 0.2349: real time 0.2363 + MIXING: cpu time 0.0146: real time 0.0147 + -------------------------------------------- + LOOP: cpu time 18.9369: real time 19.0697 + + eigenvalue-minimisations : 5192 + total energy-change (2. order) :-0.5574925E-01 (-0.9515777E-01) + number of electron 792.0002623 magnetization + augmentation part 211.5768155 magnetization + + Broyden mixing: + rms(total) = 0.24027E+00 rms(broyden)= 0.24024E+00 + rms(prec ) = 0.26621E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3232 + 2.5177 1.8231 1.0277 0.6848 0.5629 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18712.32177089 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3311.33620409 + PAW double counting = 88924.51192041 -89224.63165535 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8898.18230880 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.60338564 eV + + energy without entropy = -966.60338564 energy(sigma->0) = -966.60338564 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.2056: real time 0.2073 + SETDIJ: cpu time 0.0090: real time 0.0091 + EDDAV: cpu time 16.8691: real time 16.9863 + DOS: cpu time 0.0037: real time 0.0037 + CHARGE: cpu time 0.2381: real time 0.2394 + MIXING: cpu time 0.0148: real time 0.0149 + -------------------------------------------- + LOOP: cpu time 17.3403: real time 17.4607 + + eigenvalue-minimisations : 4608 + total energy-change (2. order) :-0.1333588E-01 (-0.1547777E-01) + number of electron 792.0002621 magnetization + augmentation part 211.4279371 magnetization + + Broyden mixing: + rms(total) = 0.15466E+00 rms(broyden)= 0.15465E+00 + rms(prec ) = 0.18705E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2832 + 2.5279 1.8106 1.0767 1.0767 0.5821 0.6251 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18741.35233809 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3313.17241781 + PAW double counting = 89219.68440897 -89522.43933147 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8868.36610364 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.61672152 eV + + energy without entropy = -966.61672152 energy(sigma->0) = -966.61672152 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.2153: real time 0.2171 + SETDIJ: cpu time 0.0103: real time 0.0103 + EDDAV: cpu time 18.8247: real time 18.9551 + DOS: cpu time 0.0036: real time 0.0036 + CHARGE: cpu time 0.2323: real time 0.2336 + MIXING: cpu time 0.0128: real time 0.0129 + -------------------------------------------- + LOOP: cpu time 19.2989: real time 19.4326 + + eigenvalue-minimisations : 5256 + total energy-change (2. order) : 0.2684825E-01 (-0.2876443E-01) + number of electron 792.0002627 magnetization + augmentation part 211.1805536 magnetization + + Broyden mixing: + rms(total) = 0.53819E-01 rms(broyden)= 0.53734E-01 + rms(prec ) = 0.61852E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2449 + 2.5805 1.6262 1.6262 0.9974 0.6917 0.5961 0.5961 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18738.63666255 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.65117664 + PAW double counting = 89223.99092376 -89525.81814087 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.46139514 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.58987327 eV + + energy without entropy = -966.58987327 energy(sigma->0) = -966.58987327 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.1937: real time 0.1956 + SETDIJ: cpu time 0.0097: real time 0.0098 + EDDAV: cpu time 18.9143: real time 19.0516 + DOS: cpu time 0.0039: real time 0.0039 + CHARGE: cpu time 0.2419: real time 0.2432 + MIXING: cpu time 0.0133: real time 0.0134 + -------------------------------------------- + LOOP: cpu time 19.3768: real time 19.5175 + + eigenvalue-minimisations : 5272 + total energy-change (2. order) : 0.6449430E-03 (-0.1397811E-02) + number of electron 792.0002626 magnetization + augmentation part 211.2263226 magnetization + + Broyden mixing: + rms(total) = 0.23419E-01 rms(broyden)= 0.23412E-01 + rms(prec ) = 0.28339E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2030 + 2.5665 1.7054 1.7054 1.0071 0.7207 0.7207 0.5818 0.6165 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18738.17612676 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.65528570 + PAW double counting = 89262.36844893 -89564.17097645 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.95008464 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.58922832 eV + + energy without entropy = -966.58922832 energy(sigma->0) = -966.58922832 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.1964: real time 0.1979 + SETDIJ: cpu time 0.0106: real time 0.0106 + EDDAV: cpu time 18.9594: real time 19.0910 + DOS: cpu time 0.0041: real time 0.0041 + CHARGE: cpu time 0.2331: real time 0.2343 + MIXING: cpu time 0.0138: real time 0.0139 + -------------------------------------------- + LOOP: cpu time 19.4174: real time 19.5519 + + eigenvalue-minimisations : 5312 + total energy-change (2. order) : 0.1613872E-03 (-0.1104430E-03) + number of electron 792.0002626 magnetization + augmentation part 211.2227703 magnetization + + Broyden mixing: + rms(total) = 0.17807E-01 rms(broyden)= 0.17806E-01 + rms(prec ) = 0.21143E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2512 + 2.5185 2.0076 2.0076 1.0154 0.9577 0.9577 0.6568 0.5698 0.5698 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18739.47767911 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.73027142 + PAW double counting = 89242.87475928 -89544.57205967 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8870.82858374 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.58906694 eV + + energy without entropy = -966.58906694 energy(sigma->0) = -966.58906694 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.2200: real time 0.2226 + SETDIJ: cpu time 0.0090: real time 0.0090 + EDDAV: cpu time 19.0377: real time 19.1663 + DOS: cpu time 0.0040: real time 0.0040 + CHARGE: cpu time 0.2352: real time 0.2365 + MIXING: cpu time 0.0192: real time 0.0194 + -------------------------------------------- + LOOP: cpu time 19.5250: real time 19.6577 + + eigenvalue-minimisations : 5336 + total energy-change (2. order) : 0.1480863E-04 (-0.1362072E-03) + number of electron 792.0002626 magnetization + augmentation part 211.2314775 magnetization + + Broyden mixing: + rms(total) = 0.83661E-02 rms(broyden)= 0.83620E-02 + rms(prec ) = 0.10131E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2347 + 2.6668 2.3261 2.0750 0.9268 0.9268 0.8374 0.8374 0.6019 0.5741 0.5741 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18740.67613583 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.79954145 + PAW double counting = 89226.89620090 -89528.42494983 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.86793371 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.58905213 eV + + energy without entropy = -966.58905213 energy(sigma->0) = -966.58905213 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.2138: real time 0.2160 + SETDIJ: cpu time 0.0179: real time 0.0180 + EDDAV: cpu time 18.7904: real time 18.9243 + DOS: cpu time 0.0049: real time 0.0049 + CHARGE: cpu time 0.2313: real time 0.2326 + MIXING: cpu time 0.0144: real time 0.0145 + -------------------------------------------- + LOOP: cpu time 19.2726: real time 19.4103 + + eigenvalue-minimisations : 5264 + total energy-change (2. order) : 0.4663029E-04 (-0.6937601E-04) + number of electron 792.0002626 magnetization + augmentation part 211.2436780 magnetization + + Broyden mixing: + rms(total) = 0.45099E-02 rms(broyden)= 0.45063E-02 + rms(prec ) = 0.51873E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2265 + 2.7857 2.4354 1.8702 0.8924 0.8924 1.0312 1.0312 0.7968 0.6152 0.6152 + 0.5261 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18741.11396847 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.83563341 + PAW double counting = 89228.72515048 -89530.23444872 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.48559710 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.58900550 eV + + energy without entropy = -966.58900550 energy(sigma->0) = -966.58900550 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.2291: real time 0.2316 + SETDIJ: cpu time 0.0083: real time 0.0083 + EDDAV: cpu time 18.8210: real time 18.9518 + DOS: cpu time 0.0059: real time 0.0059 + CHARGE: cpu time 0.2374: real time 0.2388 + MIXING: cpu time 0.0151: real time 0.0152 + -------------------------------------------- + LOOP: cpu time 19.3168: real time 19.4516 + + eigenvalue-minimisations : 5296 + total energy-change (2. order) :-0.1167966E-05 (-0.1816176E-04) + number of electron 792.0002626 magnetization + augmentation part 211.2412554 magnetization + + Broyden mixing: + rms(total) = 0.24232E-02 rms(broyden)= 0.24206E-02 + rms(prec ) = 0.29913E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1728 + 2.8565 2.3765 1.9029 1.0740 1.0740 0.8992 0.8992 0.6340 0.6340 0.6275 + 0.5481 0.5481 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18741.42335442 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.85220311 + PAW double counting = 89225.26403412 -89526.77910247 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.18701191 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.58900667 eV + + energy without entropy = -966.58900667 energy(sigma->0) = -966.58900667 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 0.1721: real time 0.1739 + SETDIJ: cpu time 0.0217: real time 0.0218 + EDDAV: cpu time 18.6960: real time 18.8269 + DOS: cpu time 0.0042: real time 0.0042 + CHARGE: cpu time 0.2336: real time 0.2349 + MIXING: cpu time 0.0186: real time 0.0188 + -------------------------------------------- + LOOP: cpu time 19.1461: real time 19.2805 + + eigenvalue-minimisations : 5224 + total energy-change (2. order) :-0.1170411E-05 (-0.2053410E-05) + number of electron 792.0002626 magnetization + augmentation part 211.2420992 magnetization + + Broyden mixing: + rms(total) = 0.24370E-02 rms(broyden)= 0.24369E-02 + rms(prec ) = 0.29209E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1767 + 2.9231 2.3494 1.8680 1.3403 1.0546 0.8309 0.8309 0.8914 0.8914 0.6558 + 0.5865 0.5865 0.4886 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48587.19152358 + -Hartree energ DENC = -18741.38531851 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.84919035 + PAW double counting = 89226.69700893 -89528.21803992 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.21607358 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy 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-0.034245 + 9.48070 9.48070 2.80551 -0.011964 -0.013244 -0.006912 + ----------------------------------------------------------------------------------- + total drift: -0.000003 -0.000002 0.004481 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -966.58900271 eV + + energy without entropy= -966.58900271 energy(sigma->0) = -966.58900271 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.2083: real time 0.2101 + + +-------------------------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| Linear response in principle supports LREAL = Auto (or | +| LREAL=.TRUE.). However, in some cases we have found that the | +| real-space projection is not sufficiently accurate. | +| I strongly recommend that you switch it off by setting | +| LREAL=.FALSE. | +| | + ----------------------------------------------------------------------------- + + Linear response reoptimize wavefunctions + Linear response to external field (no local field effect), progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.4276: real time 0.4308 + HAMIL1: cpu time 9.7251: real time 19.8417 + LRDIAG: cpu time 1.6748: real time 2.2332 + LRDIIS: cpu time 4.8980: real time 4.9277 + LRDIAG: cpu time 1.4563: real time 1.4660 + -------------------------------------------- + LOOP: cpu time 18.4030: real time 29.1223 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.71117738 + --------------------------------------------------- + free energy TOTEN = -16.71117738 eV + + energy without entropy = -16.71117738 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4414: real time 0.4443 + HAMIL1: cpu time 2.4812: real time 2.6905 + LRDIAG: cpu time 1.5541: real time 1.5636 + LRDIIS: cpu time 3.8308: real time 3.8543 + LRDIAG: cpu time 1.4529: real time 1.4619 + -------------------------------------------- + LOOP: cpu time 9.8920: real time 10.1473 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.47361763 + --------------------------------------------------- + free energy TOTEN = -20.47361763 eV + + energy without entropy = -20.47361763 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4411: real time 0.4440 + HAMIL1: cpu time 2.6382: real time 2.6543 + LRDIAG: cpu time 1.4389: real time 1.4477 + LRDIIS: cpu time 4.3608: real time 4.3864 + LRDIAG: cpu time 1.4236: real time 1.4320 + -------------------------------------------- + LOOP: cpu time 10.4004: real time 10.4628 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.90114868 + --------------------------------------------------- + free energy TOTEN = -20.90114868 eV + + energy without entropy = -20.90114868 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4377: real time 0.4405 + HAMIL1: cpu time 2.6177: real time 2.6335 + LRDIAG: cpu time 1.4796: real time 1.4887 + LRDIIS: cpu time 4.9348: real time 4.9638 + LRDIAG: cpu time 1.4112: real time 1.4201 + -------------------------------------------- + LOOP: cpu time 10.9916: real time 11.0582 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.92153087 + --------------------------------------------------- + free energy TOTEN = -20.92153087 eV + + energy without entropy = -20.92153087 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4176: real time 0.4202 + HAMIL1: cpu time 2.5857: real time 2.6009 + LRDIAG: cpu time 1.4744: real time 1.4829 + LRDIIS: cpu time 5.0084: real time 5.0374 + LRDIAG: cpu time 1.4898: real time 1.4996 + -------------------------------------------- + LOOP: cpu time 11.1060: real time 11.1722 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.92400515 + --------------------------------------------------- + free energy TOTEN = -20.92400515 eV + + energy without entropy = -20.92400515 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3844: real time 0.3872 + HAMIL1: cpu time 2.4121: real time 2.4300 + LRDIAG: cpu time 1.3540: real time 1.3642 + LRDIIS: cpu time 5.3089: real time 5.3430 + LRDIAG: cpu time 1.4157: real time 1.4248 + -------------------------------------------- + LOOP: cpu time 10.9467: real time 11.0215 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.92419718 + --------------------------------------------------- + free energy TOTEN = -20.92419718 eV + + energy without entropy = -20.92419718 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4349: real time 0.4378 + HAMIL1: cpu time 2.5724: real time 2.5880 + LRDIAG: cpu time 1.4905: real time 1.5002 + LRDIIS: cpu time 5.5648: real time 5.5986 + LRDIAG: cpu time 1.4309: real time 1.4398 + -------------------------------------------- + LOOP: cpu time 11.5670: real time 11.6383 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.92420516 + --------------------------------------------------- + free energy TOTEN = -20.92420516 eV + + energy without entropy = -20.92420516 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4395: real time 0.4422 + HAMIL1: cpu time 2.6226: real time 2.6389 + LRDIAG: cpu time 1.4583: real time 1.4677 + LRDIIS: cpu time 6.2177: real time 6.2553 + LRDIAG: cpu time 1.4568: real time 1.4658 + -------------------------------------------- + LOOP: cpu time 12.2968: real time 12.3726 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.92420593 + --------------------------------------------------- + free energy TOTEN = -20.92420593 eV + + energy without entropy = -20.92420593 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4423: real time 0.4451 + HAMIL1: cpu time 2.4393: real time 2.4550 + LRDIAG: cpu time 1.5657: real time 1.5753 + LRDIIS: cpu time 7.2027: real time 7.2511 + LRDIAG: cpu time 1.3907: real time 1.3999 + -------------------------------------------- + LOOP: cpu time 13.2727: real time 13.3596 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.92420607 + --------------------------------------------------- + free energy TOTEN = -20.92420607 eV + + energy without entropy = -20.92420607 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4114: real time 0.4138 + HAMIL1: cpu time 2.8503: real time 2.8674 + LRDIAG: cpu time 1.4517: real time 1.4604 + LRDIIS: cpu time 6.9193: real time 6.9582 + LRDIAG: cpu time 1.5546: real time 1.5631 + -------------------------------------------- + LOOP: cpu time 13.2744: real time 13.3506 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.92420610 + --------------------------------------------------- + free energy TOTEN = -20.92420610 eV + + energy without entropy = -20.92420610 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 41.848 -0.000 0.000 + dielectric tensor component 1 : 7.091 -0.000 0.000 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 1.1011: real time 1.2994 + HAMIL1: cpu time 5.4642: real time 7.2395 + LRDIAG: cpu time 1.6570: real time 2.3124 + LRDIIS: cpu time 4.7776: real time 4.8074 + LRDIAG: cpu time 1.4671: real time 1.4769 + -------------------------------------------- + LOOP: cpu time 14.8071: real time 17.4776 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.99425321 + --------------------------------------------------- + free energy TOTEN = -16.99425321 eV + + energy without entropy = -16.99425321 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4540: real time 0.4573 + HAMIL1: cpu time 2.6732: real time 2.9040 + LRDIAG: cpu time 1.5252: real time 1.5359 + LRDIIS: cpu time 3.9329: real time 3.9561 + LRDIAG: cpu time 1.5347: real time 1.5447 + -------------------------------------------- + LOOP: cpu time 10.1210: real time 10.3996 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.63131396 + --------------------------------------------------- + free energy TOTEN = -20.63131396 eV + + energy without entropy = -20.63131396 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4247: real time 0.4273 + HAMIL1: cpu time 2.6353: real time 2.6507 + LRDIAG: cpu time 1.5770: real time 1.5866 + LRDIIS: cpu time 4.0791: real time 4.1050 + LRDIAG: cpu time 1.5419: real time 1.5512 + -------------------------------------------- + LOOP: cpu time 10.2720: real time 10.3354 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.05211640 + --------------------------------------------------- + free energy TOTEN = -21.05211640 eV + + energy without entropy = -21.05211640 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4430: real time 0.4459 + HAMIL1: cpu time 2.4559: real time 2.4722 + LRDIAG: cpu time 1.5905: real time 1.6002 + LRDIIS: cpu time 4.6208: real time 4.6492 + LRDIAG: cpu time 1.5460: real time 1.5555 + -------------------------------------------- + LOOP: cpu time 10.6612: real time 10.7283 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.06732188 + --------------------------------------------------- + free energy TOTEN = -21.06732188 eV + + energy without entropy = -21.06732188 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4433: real time 0.4462 + HAMIL1: cpu time 2.6285: real time 2.6446 + LRDIAG: cpu time 1.5320: real time 1.5414 + LRDIIS: cpu time 5.0578: real time 5.0905 + LRDIAG: cpu time 1.3591: real time 1.3687 + -------------------------------------------- + LOOP: cpu time 11.3656: real time 11.4383 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.06965950 + --------------------------------------------------- + free energy TOTEN = -21.06965950 eV + + energy without entropy = -21.06965950 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.5094: real time 0.5126 + HAMIL1: cpu time 2.7181: real time 2.7352 + LRDIAG: cpu time 1.4263: real time 1.4361 + LRDIIS: cpu time 5.0996: real time 5.1308 + LRDIAG: cpu time 1.4577: real time 1.4669 + -------------------------------------------- + LOOP: cpu time 11.2375: real time 11.3086 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.06983386 + --------------------------------------------------- + free energy TOTEN = -21.06983386 eV + + energy without entropy = -21.06983386 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4491: real time 0.4521 + HAMIL1: cpu time 2.7450: real time 2.7606 + LRDIAG: cpu time 1.5179: real time 1.5278 + LRDIIS: cpu time 5.3207: real time 5.3555 + LRDIAG: cpu time 1.4710: real time 1.4808 + -------------------------------------------- + LOOP: cpu time 11.6971: real time 11.7713 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.06984082 + --------------------------------------------------- + free energy TOTEN = -21.06984082 eV + + energy without entropy = -21.06984082 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4940: real time 0.4975 + HAMIL1: cpu time 2.6447: real time 2.6606 + LRDIAG: cpu time 1.4964: real time 1.5062 + LRDIIS: cpu time 6.3413: real time 6.3780 + LRDIAG: cpu time 1.5411: real time 1.5506 + -------------------------------------------- + LOOP: cpu time 12.5244: real time 12.6002 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.06984155 + --------------------------------------------------- + free energy TOTEN = -21.06984155 eV + + energy without entropy = -21.06984155 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4327: real time 0.4354 + HAMIL1: cpu time 2.4548: real time 2.4693 + LRDIAG: cpu time 1.5755: real time 1.5852 + LRDIIS: cpu time 6.8971: real time 6.9349 + LRDIAG: cpu time 1.4804: real time 1.4888 + -------------------------------------------- + LOOP: cpu time 12.8468: real time 12.9202 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.06984170 + --------------------------------------------------- + free energy TOTEN = -21.06984170 eV + + energy without entropy = -21.06984170 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4399: real time 0.4428 + HAMIL1: cpu time 2.6179: real time 2.6329 + LRDIAG: cpu time 1.5759: real time 1.5849 + LRDIIS: cpu time 6.8594: real time 6.8981 + LRDIAG: cpu time 1.5433: real time 1.5519 + -------------------------------------------- + LOOP: cpu time 13.0385: real time 13.1130 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.06984173 + --------------------------------------------------- + free energy TOTEN = -21.06984173 eV + + energy without entropy = -21.06984173 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : -0.000 42.140 0.000 + dielectric tensor component 2 : -0.000 7.134 0.000 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.9049: real time 1.0087 + HAMIL1: cpu time 4.9178: real time 5.0790 + LRDIAG: cpu time 1.7131: real time 2.1945 + LRDIIS: cpu time 4.7126: real time 4.7404 + LRDIAG: cpu time 1.5911: real time 1.6002 + -------------------------------------------- + LOOP: cpu time 13.8457: real time 14.6300 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.44548816 + --------------------------------------------------- + free energy TOTEN = -16.44548816 eV + + energy without entropy = -16.44548816 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4378: real time 0.4407 + HAMIL1: cpu time 2.3794: real time 2.7451 + LRDIAG: cpu time 1.5669: real time 1.5767 + LRDIIS: cpu time 4.0582: real time 4.0816 + LRDIAG: cpu time 1.5113: real time 1.5209 + -------------------------------------------- + LOOP: cpu time 9.9590: real time 10.3708 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.39522768 + --------------------------------------------------- + free energy TOTEN = -19.39522768 eV + + energy without entropy = -19.39522768 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4872: real time 0.4909 + HAMIL1: cpu time 2.6521: real time 2.6693 + LRDIAG: cpu time 1.4978: real time 1.5074 + LRDIIS: cpu time 4.2660: real time 4.2930 + LRDIAG: cpu time 1.4944: real time 1.5030 + -------------------------------------------- + LOOP: cpu time 10.4044: real time 10.4708 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.58345001 + --------------------------------------------------- + free energy TOTEN = -19.58345001 eV + + energy without entropy = -19.58345001 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4194: real time 0.4220 + HAMIL1: cpu time 2.6301: real time 2.6455 + LRDIAG: cpu time 1.5887: real time 1.5978 + LRDIIS: cpu time 4.8240: real time 4.8523 + LRDIAG: cpu time 1.5345: real time 1.5434 + -------------------------------------------- + LOOP: cpu time 11.0075: real time 11.0722 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59323056 + --------------------------------------------------- + free energy TOTEN = -19.59323056 eV + + energy without entropy = -19.59323056 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4411: real time 0.4439 + HAMIL1: cpu time 2.3968: real time 2.4114 + LRDIAG: cpu time 1.7000: real time 1.7097 + LRDIIS: cpu time 4.8515: real time 4.8831 + LRDIAG: cpu time 1.4566: real time 1.4652 + -------------------------------------------- + LOOP: cpu time 10.8719: real time 10.9398 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59406771 + --------------------------------------------------- + free energy TOTEN = -19.59406771 eV + + energy without entropy = -19.59406771 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4290: real time 0.4318 + HAMIL1: cpu time 2.5873: real time 2.6029 + LRDIAG: cpu time 1.5868: real time 1.5969 + LRDIIS: cpu time 5.0725: real time 5.1020 + LRDIAG: cpu time 1.4678: real time 1.4764 + -------------------------------------------- + LOOP: cpu time 11.1703: real time 11.2374 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59414759 + --------------------------------------------------- + free energy TOTEN = -19.59414759 eV + + energy without entropy = -19.59414759 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4417: real time 0.4445 + HAMIL1: cpu time 2.5913: real time 2.6067 + LRDIAG: cpu time 1.5304: real time 1.5394 + LRDIIS: cpu time 5.2535: real time 5.2838 + LRDIAG: cpu time 1.4940: real time 1.5025 + -------------------------------------------- + LOOP: cpu time 11.3186: real time 11.3849 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59415215 + --------------------------------------------------- + free energy TOTEN = -19.59415215 eV + + energy without entropy = -19.59415215 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4413: real time 0.4441 + HAMIL1: cpu time 2.6087: real time 2.6252 + LRDIAG: cpu time 1.5441: real time 1.5533 + LRDIIS: cpu time 5.9090: real time 5.9435 + LRDIAG: cpu time 1.5212: real time 1.5299 + -------------------------------------------- + LOOP: cpu time 12.0363: real time 12.1084 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59415256 + --------------------------------------------------- + free energy TOTEN = -19.59415256 eV + + energy without entropy = -19.59415256 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4388: real time 0.4416 + HAMIL1: cpu time 2.6163: real time 2.6322 + LRDIAG: cpu time 1.5462: real time 1.5559 + LRDIIS: cpu time 6.5924: real time 6.6306 + LRDIAG: cpu time 1.5377: real time 1.5465 + -------------------------------------------- + LOOP: cpu time 12.7331: real time 12.8089 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59415266 + --------------------------------------------------- + free energy TOTEN = -19.59415266 eV + + energy without entropy = -19.59415266 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4369: real time 0.4397 + HAMIL1: cpu time 2.6284: real time 2.6444 + LRDIAG: cpu time 1.5364: real time 1.5456 + LRDIIS: cpu time 6.8736: real time 6.9132 + LRDIAG: cpu time 1.5382: real time 1.5470 + -------------------------------------------- + LOOP: cpu time 13.0190: real time 13.0957 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59415268 + --------------------------------------------------- + free energy TOTEN = -19.59415268 eV + + energy without entropy = -19.59415268 + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4392: real time 0.4421 + HAMIL1: cpu time 2.6004: real time 2.6156 + LRDIAG: cpu time 1.4978: real time 1.5072 + LRDIIS: cpu time 7.3093: real time 7.3507 + LRDIAG: cpu time 1.5456: real time 1.5544 + -------------------------------------------- + LOOP: cpu time 13.3996: real time 13.4776 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59415267 + --------------------------------------------------- + free energy TOTEN = -19.59415267 eV + + energy without entropy = -19.59415267 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : 0.000 0.000 39.188 + dielectric tensor component 3 : 0.000 0.000 6.704 + + +-------------------------------------------------------------------------------------------------------- + + + + + HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) + ------------------------------------------------------ + 7.091464 -0.000002 0.000003 + -0.000005 7.133872 0.000000 + 0.000002 0.000002 6.704272 + ------------------------------------------------------ + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.6216: real time 0.6781 + HAMIL1: cpu time 4.5129: real time 4.6633 + LRDIAG: cpu time 1.6481: real time 2.1462 + LRDIIS: cpu time 4.8250: real time 4.8536 + LRDIAG: cpu time 1.5530: real time 1.5622 + -------------------------------------------- + LOOP: cpu time 13.1657: real time 13.9095 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.71117738 + --------------------------------------------------- + free energy TOTEN = -16.71117738 eV + + energy without entropy = -16.71117738 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4278: real time 0.4306 + HAMIL1: cpu time 2.6039: real time 2.9664 + LRDIAG: cpu time 1.5795: real time 1.5889 + LRDIIS: cpu time 3.7589: real time 3.7820 + LRDIAG: cpu time 1.5534: real time 1.5628 + MIXING: cpu time 0.0116: real time 0.0121 + -------------------------------------------- + LOOP: cpu time 10.5028: real time 10.9155 + + Broyden mixing: + rms(total) = 0.63465E+00 rms(broyden)= 0.63345E+00 + rms(prec ) = 0.72581E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.47361763 + --------------------------------------------------- + free energy TOTEN = -20.47361763 eV + + energy without entropy = -20.47361763 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4431: real time 0.4462 + HAMIL1: cpu time 2.6202: real time 2.6375 + LRDIAG: cpu time 1.5033: real time 1.5131 + LRDIIS: cpu time 4.9838: real time 5.0139 + LRDIAG: cpu time 1.4883: real time 1.4970 + MIXING: cpu time 0.0122: real time 0.0123 + -------------------------------------------- + LOOP: cpu time 11.5777: real time 11.6507 + + Broyden mixing: + rms(total) = 0.35837E+00 rms(broyden)= 0.35827E+00 + rms(prec ) = 0.40961E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0247 + 2.0247 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26132944 + -V(xc)+E(xc) XCENC = 0.33188050 + PAW double counting = 0.23886939 -0.26649988 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.33524051 + --------------------------------------------------- + free energy TOTEN = -20.29231995 eV + + energy without entropy = -20.29231995 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4383: real time 0.4412 + HAMIL1: cpu time 2.6209: real time 2.6370 + LRDIAG: cpu time 1.5501: real time 1.5593 + LRDIIS: cpu time 5.5132: real time 5.5459 + LRDIAG: cpu time 1.5270: real time 1.5360 + MIXING: cpu time 0.0110: real time 0.0111 + -------------------------------------------- + LOOP: cpu time 12.2015: real time 12.2754 + + Broyden mixing: + rms(total) = 0.94035E-01 rms(broyden)= 0.94015E-01 + rms(prec ) = 0.10416E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6087 + 0.9920 2.2254 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.16696848 + -V(xc)+E(xc) XCENC = 1.60648288 + PAW double counting = 0.86274878 -0.91216195 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.97453605 + --------------------------------------------------- + free energy TOTEN = -19.58443481 eV + + energy without entropy = -19.58443481 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4257: real time 0.4284 + HAMIL1: cpu time 2.5786: real time 2.5940 + LRDIAG: cpu time 1.5595: real time 1.5686 + LRDIIS: cpu time 6.1798: real time 6.2154 + LRDIAG: cpu time 1.5260: real time 1.5350 + MIXING: cpu time 0.0134: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 12.8401: real time 12.9160 + + Broyden mixing: + rms(total) = 0.46066E-01 rms(broyden)= 0.46059E-01 + rms(prec ) = 0.50201E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6207 + 2.5539 1.5683 0.7401 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.33451231 + -V(xc)+E(xc) XCENC = 1.90811815 + PAW double counting = 0.96796885 -1.01364598 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00098414 + --------------------------------------------------- + free energy TOTEN = -19.47305543 eV + + energy without entropy = -19.47305543 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.6903: real time 0.6943 + HAMIL1: cpu time 2.5058: real time 2.5215 + LRDIAG: cpu time 1.5520: real time 1.5615 + LRDIIS: cpu time 5.5761: real time 5.6096 + LRDIAG: cpu time 1.5685: real time 1.5777 + MIXING: cpu time 0.0131: real time 0.0132 + -------------------------------------------- + LOOP: cpu time 12.4639: real time 12.5398 + + Broyden mixing: + rms(total) = 0.13844E-01 rms(broyden)= 0.13842E-01 + rms(prec ) = 0.15157E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6150 + 2.6637 1.8322 1.2446 0.7195 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41364329 + -V(xc)+E(xc) XCENC = 2.08637514 + PAW double counting = 1.04330881 -1.08516247 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.02968148 + --------------------------------------------------- + free energy TOTEN = -19.39880330 eV + + energy without entropy = -19.39880330 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4440: real time 0.4480 + HAMIL1: cpu time 2.4741: real time 2.4894 + LRDIAG: cpu time 1.5226: real time 1.5319 + LRDIIS: cpu time 5.9304: real time 5.9648 + LRDIAG: cpu time 1.4756: real time 1.4840 + MIXING: cpu time 0.0122: real time 0.0123 + -------------------------------------------- + LOOP: cpu time 12.4039: real time 12.4794 + + Broyden mixing: + rms(total) = 0.43030E-02 rms(broyden)= 0.43012E-02 + rms(prec ) = 0.48500E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5249 + 2.6323 1.9790 1.4213 0.7959 0.7959 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42305679 + -V(xc)+E(xc) XCENC = 2.12975409 + PAW double counting = 1.06316487 -1.10416297 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.04743166 + --------------------------------------------------- + free energy TOTEN = -19.38173246 eV + + energy without entropy = -19.38173246 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4435: real time 0.4463 + HAMIL1: cpu time 2.7490: real time 2.7656 + LRDIAG: cpu time 1.5250: real time 1.5334 + LRDIIS: cpu time 7.2569: real time 7.3028 + LRDIAG: cpu time 1.4878: real time 1.4967 + MIXING: cpu time 0.0128: real time 0.0129 + -------------------------------------------- + LOOP: cpu time 14.0036: real time 14.0902 + + Broyden mixing: + rms(total) = 0.17860E-02 rms(broyden)= 0.17855E-02 + rms(prec ) = 0.19419E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4659 + 2.5653 2.1911 1.4737 0.8272 0.8272 0.9107 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42141797 + -V(xc)+E(xc) XCENC = 2.13169562 + PAW double counting = 1.06485843 -1.10590982 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05087290 + --------------------------------------------------- + free energy TOTEN = -19.38164664 eV + + energy without entropy = -19.38164664 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4229: real time 0.4256 + HAMIL1: cpu time 2.6587: real time 2.6750 + LRDIAG: cpu time 1.5674: real time 1.5773 + LRDIIS: cpu time 7.6345: real time 7.6769 + LRDIAG: cpu time 1.5144: real time 1.5228 + MIXING: cpu time 0.0130: real time 0.0131 + -------------------------------------------- + LOOP: cpu time 14.3349: real time 14.4182 + + Broyden mixing: + rms(total) = 0.90821E-03 rms(broyden)= 0.90808E-03 + rms(prec ) = 0.10121E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5081 + 2.5935 2.4752 1.6647 1.3670 0.9185 0.7690 0.7690 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42039438 + -V(xc)+E(xc) XCENC = 2.13221381 + PAW double counting = 1.06498766 -1.10601454 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05270554 + --------------------------------------------------- + free energy TOTEN = -19.38191299 eV + + energy without entropy = -19.38191299 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4209: real time 0.4234 + HAMIL1: cpu time 2.6183: real time 2.6336 + LRDIAG: cpu time 1.5666: real time 1.5753 + LRDIIS: cpu time 7.3608: real time 7.4033 + LRDIAG: cpu time 1.5268: real time 1.5355 + MIXING: cpu time 0.0143: real time 0.0144 + -------------------------------------------- + LOOP: cpu time 14.0872: real time 14.1688 + + Broyden mixing: + rms(total) = 0.30177E-03 rms(broyden)= 0.30171E-03 + rms(prec ) = 0.34622E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4815 + 2.8246 2.4028 1.9271 1.3803 0.9227 0.9227 0.7953 0.6761 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42127098 + -V(xc)+E(xc) XCENC = 2.13530597 + PAW double counting = 1.06606717 -1.10706813 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05379201 + --------------------------------------------------- + free energy TOTEN = -19.38075798 eV + + energy without entropy = -19.38075798 + + +----------------------------------------- Iteration 1( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4168: real time 0.4194 + HAMIL1: cpu time 2.3644: real time 2.3787 + LRDIAG: cpu time 1.6521: real time 1.6616 + LRDIIS: cpu time 7.9324: real time 7.9800 + LRDIAG: cpu time 1.5354: real time 1.5440 + MIXING: cpu time 0.0148: real time 0.0149 + -------------------------------------------- + LOOP: cpu time 14.4913: real time 14.5778 + + Broyden mixing: + rms(total) = 0.92788E-04 rms(broyden)= 0.92769E-04 + rms(prec ) = 0.10233E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4652 + 2.7930 2.4124 1.9449 1.4897 1.0886 1.0886 0.9140 0.7848 0.6706 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42190293 + -V(xc)+E(xc) XCENC = 2.13668507 + PAW double counting = 1.06658428 -1.10758745 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05398492 + --------------------------------------------------- + free energy TOTEN = -19.38020595 eV + + energy without entropy = -19.38020595 + + +----------------------------------------- Iteration 1( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4355: real time 0.4382 + HAMIL1: cpu time 2.3283: real time 2.3418 + LRDIAG: cpu time 1.6297: real time 1.6385 + LRDIIS: cpu time 8.2392: real time 8.2870 + LRDIAG: cpu time 1.5257: real time 1.5346 + MIXING: cpu time 0.0158: real time 0.0160 + -------------------------------------------- + LOOP: cpu time 14.7465: real time 14.8324 + + Broyden mixing: + rms(total) = 0.54800E-04 rms(broyden)= 0.54770E-04 + rms(prec ) = 0.61663E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4421 + 2.8161 2.3986 2.0935 1.5081 1.5081 1.0362 0.8225 0.8225 0.7079 0.7079 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42190622 + -V(xc)+E(xc) XCENC = 2.13671914 + PAW double counting = 1.06658764 -1.10759250 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05400143 + --------------------------------------------------- + free energy TOTEN = -19.38019337 eV + + energy without entropy = -19.38019337 + + +----------------------------------------- Iteration 1( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4437: real time 0.4466 + HAMIL1: cpu time 2.3611: real time 2.3757 + LRDIAG: cpu time 1.6413: real time 1.6508 + LRDIIS: cpu time 8.3501: real time 8.4009 + LRDIAG: cpu time 1.5539: real time 1.5627 + MIXING: cpu time 0.0157: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 14.8921: real time 14.9825 + + Broyden mixing: + rms(total) = 0.29391E-04 rms(broyden)= 0.29383E-04 + rms(prec ) = 0.34838E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4326 + 2.8647 2.4219 2.1962 1.8820 1.4039 1.0180 0.9298 0.9298 0.7399 0.7399 + 0.6326 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42196075 + -V(xc)+E(xc) XCENC = 2.13683126 + PAW double counting = 1.06664361 -1.10765137 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05403149 + --------------------------------------------------- + free energy TOTEN = -19.38016875 eV + + energy without entropy = -19.38016875 + + +----------------------------------------- Iteration 1( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4399: real time 0.4427 + HAMIL1: cpu time 2.3386: real time 2.3525 + LRDIAG: cpu time 1.5909: real time 1.6006 + LRDIIS: cpu time 8.5043: real time 8.5521 + LRDIAG: cpu time 1.5226: real time 1.5317 + MIXING: cpu time 0.0170: real time 0.0171 + -------------------------------------------- + LOOP: cpu time 14.9568: real time 15.0441 + + Broyden mixing: + rms(total) = 0.16013E-04 rms(broyden)= 0.15991E-04 + rms(prec ) = 0.18448E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3821 + 2.8865 2.4480 2.2634 1.8890 1.4260 0.9725 0.9725 0.8588 0.8588 0.7096 + 0.7096 0.5907 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42197148 + -V(xc)+E(xc) XCENC = 2.13688457 + PAW double counting = 1.06665535 -1.10766282 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05405881 + --------------------------------------------------- + free energy TOTEN = -19.38015318 eV + + energy without entropy = -19.38015318 + + +----------------------------------------- Iteration 1( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4379: real time 0.4407 + HAMIL1: cpu time 2.4665: real time 2.4818 + LRDIAG: cpu time 1.5015: real time 1.5109 + LRDIIS: cpu time 8.6319: real time 8.6870 + LRDIAG: cpu time 1.5522: real time 1.5610 + MIXING: cpu time 0.0165: real time 0.0167 + -------------------------------------------- + LOOP: cpu time 15.1454: real time 15.2407 + + Broyden mixing: + rms(total) = 0.89721E-05 rms(broyden)= 0.89544E-05 + rms(prec ) = 0.97809E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3374 + 2.8961 2.5273 2.2446 1.9312 1.3848 0.9991 0.9991 0.8575 0.8575 0.7479 + 0.7479 0.7052 0.4882 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42197569 + -V(xc)+E(xc) XCENC = 2.13689422 + PAW double counting = 1.06666066 -1.10766771 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05402636 + --------------------------------------------------- + free energy TOTEN = -19.38011489 eV + + energy without entropy = -19.38011489 + + +----------------------------------------- Iteration 1( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4414: real time 0.4442 + HAMIL1: cpu time 2.5032: real time 2.5183 + LRDIAG: cpu time 1.4762: real time 1.4850 + LRDIIS: cpu time 8.9105: real time 8.9614 + LRDIAG: cpu time 1.5479: real time 1.5568 + MIXING: cpu time 0.0175: real time 0.0176 + -------------------------------------------- + LOOP: cpu time 15.4172: real time 15.5076 + + Broyden mixing: + rms(total) = 0.79970E-05 rms(broyden)= 0.79796E-05 + rms(prec ) = 0.85810E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3012 + 2.8996 2.5191 2.2646 1.9194 1.4056 1.0760 1.0760 0.8356 0.8356 0.9206 + 0.7668 0.7668 0.6078 0.3229 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42197311 + -V(xc)+E(xc) XCENC = 2.13689356 + PAW double counting = 1.06665661 -1.10766372 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05405475 + --------------------------------------------------- + free energy TOTEN = -19.38014142 eV + + energy without entropy = -19.38014142 + + +----------------------------------------- Iteration 1( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4445: real time 0.4475 + HAMIL1: cpu time 2.5248: real time 2.5400 + LRDIAG: cpu time 1.4995: real time 1.5083 + LRDIIS: cpu time 8.8387: real time 8.8905 + LRDIAG: cpu time 1.5062: real time 1.5150 + MIXING: cpu time 0.0157: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 15.4008: real time 15.4926 + + Broyden mixing: + rms(total) = 0.59461E-05 rms(broyden)= 0.59206E-05 + rms(prec ) = 0.63160E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2532 + 2.9058 2.5354 2.2658 1.9379 1.4173 1.1607 1.1607 0.8329 0.8329 0.9156 + 0.7625 0.7625 0.6019 0.4731 0.2324 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42197471 + -V(xc)+E(xc) XCENC = 2.13689544 + PAW double counting = 1.06665686 -1.10766399 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05409422 + --------------------------------------------------- + free energy TOTEN = -19.38018063 eV + + energy without entropy = -19.38018063 + + +----------------------------------------- Iteration 1( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4367: real time 0.4396 + HAMIL1: cpu time 2.4426: real time 2.4559 + LRDIAG: cpu time 1.5248: real time 1.5334 + LRDIIS: cpu time 8.8975: real time 8.9490 + LRDIAG: cpu time 1.4901: real time 1.4990 + MIXING: cpu time 0.0169: real time 0.0170 + -------------------------------------------- + LOOP: cpu time 15.3460: real time 15.4356 + + Broyden mixing: + rms(total) = 0.70421E-05 rms(broyden)= 0.70204E-05 + rms(prec ) = 0.75539E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2161 + 2.9096 2.5837 2.2935 1.8847 1.6060 1.2627 1.0016 1.0016 0.8371 0.8371 + 0.7619 0.7619 0.6085 0.4550 0.4550 0.1975 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42197454 + -V(xc)+E(xc) XCENC = 2.13689565 + PAW double counting = 1.06665578 -1.10766293 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05403842 + --------------------------------------------------- + free energy TOTEN = -19.38012446 eV + + energy without entropy = -19.38012446 + + +----------------------------------------- Iteration 1( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4541: real time 0.4579 + HAMIL1: cpu time 2.6481: real time 2.6628 + LRDIAG: cpu time 1.4493: real time 1.4584 + LRDIIS: cpu time 9.0780: real time 9.1324 + LRDIAG: cpu time 1.4843: real time 1.4928 + MIXING: cpu time 0.0184: real time 0.0185 + -------------------------------------------- + LOOP: cpu time 15.6960: real time 15.7903 + + Broyden mixing: + rms(total) = 0.65626E-05 rms(broyden)= 0.65403E-05 + rms(prec ) = 0.70771E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1703 + 2.9068 2.5692 2.2852 1.9028 1.5982 1.2289 1.1715 0.9738 0.8517 0.8517 + 0.7647 0.7647 0.5865 0.4737 0.4737 0.3300 0.1626 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42197512 + -V(xc)+E(xc) XCENC = 2.13689594 + PAW double counting = 1.06665635 -1.10766350 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05404375 + --------------------------------------------------- + free energy TOTEN = -19.38013008 eV + + energy without entropy = -19.38013008 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 40.799 -0.000 0.000 + dielectric tensor component 1 : 6.939 -0.000 0.000 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.0976: real time 0.0981 + FORNL : cpu time 1.8375: real time 1.8479 + STRESS: cpu time 5.6124: real time 5.6456 + FORCOR: cpu time 0.2741: real time 0.2757 + OFIELD: cpu time 0.0008: real time 0.0008 + FORLOC: cpu time 0.0981: real time 0.0986 + FORNL : cpu time 1.8560: real time 1.8665 + STRESS: cpu time 5.4928: real time 5.5251 + FORCOR: cpu time 0.3167: real time 0.3199 + OFIELD: cpu time 0.0009: real time 0.0010 + FORNLD: cpu time 5.7803: real time 5.8148 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) + ----------------------------------------------------------------------------- + -0.00196 -0.00003 -0.02872 ( -0.00000 -0.00000 0.01461) + 0.00007 0.00236 0.00006 ( -0.00000 0.00000 -0.00000) + -0.02866 0.00019 0.00026 ( 0.01461 -0.00000 -0.00000) + + PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) + ----------------------------------------------------------------------------- + -0.00003 -0.00000 -0.00037 + 0.00000 0.00003 0.00000 + -0.00037 0.00000 0.00000 + + + POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) + 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with k-points): -0.00094 0.00010 -0.00011 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.9766: real time 1.0321 + HAMIL1: cpu time 2.6411: real time 2.8099 + LRDIAG: cpu time 1.6511: real time 1.6697 + LRDIIS: cpu time 4.5618: real time 4.5885 + LRDIAG: cpu time 1.5512: real time 1.5603 + -------------------------------------------- + LOOP: cpu time 11.3922: real time 11.6723 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.99425321 + --------------------------------------------------- + free energy TOTEN = -16.99425321 eV + + energy without entropy = -16.99425321 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4394: real time 0.4424 + HAMIL1: cpu time 2.6086: real time 2.6234 + LRDIAG: cpu time 1.5109: real time 1.5197 + LRDIIS: cpu time 4.0006: real time 4.0233 + LRDIAG: cpu time 1.4623: real time 1.4713 + MIXING: cpu time 0.0119: real time 0.0122 + -------------------------------------------- + LOOP: cpu time 10.5755: real time 10.6382 + + Broyden mixing: + rms(total) = 0.63813E+00 rms(broyden)= 0.63692E+00 + rms(prec ) = 0.72974E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.63131396 + --------------------------------------------------- + free energy TOTEN = -20.63131396 eV + + energy without entropy = -20.63131396 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4416: real time 0.4445 + HAMIL1: cpu time 2.6041: real time 2.6191 + LRDIAG: cpu time 1.5580: real time 1.5672 + LRDIIS: cpu time 4.8030: real time 4.8318 + LRDIAG: cpu time 1.4966: real time 1.5060 + MIXING: cpu time 0.0116: real time 0.0117 + -------------------------------------------- + LOOP: cpu time 11.4657: real time 11.5353 + + Broyden mixing: + rms(total) = 0.36023E+00 rms(broyden)= 0.36013E+00 + rms(prec ) = 0.41164E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0159 + 2.0159 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26414393 + -V(xc)+E(xc) XCENC = 0.33549357 + PAW double counting = 0.24244218 -0.27051644 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.48142862 + --------------------------------------------------- + free energy TOTEN = -20.43815324 eV + + energy without entropy = -20.43815324 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4273: real time 0.4299 + HAMIL1: cpu time 2.5945: real time 2.6097 + LRDIAG: cpu time 1.5629: real time 1.5722 + LRDIIS: cpu time 5.5136: real time 5.5456 + LRDIAG: cpu time 1.5042: real time 1.5138 + MIXING: cpu time 0.0123: real time 0.0124 + -------------------------------------------- + LOOP: cpu time 12.1670: real time 12.2401 + + Broyden mixing: + rms(total) = 0.95074E-01 rms(broyden)= 0.95054E-01 + rms(prec ) = 0.10508E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5938 + 0.9654 2.2222 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.17306457 + -V(xc)+E(xc) XCENC = 1.61401205 + PAW double counting = 0.87330168 -0.92328126 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.10580090 + --------------------------------------------------- + free energy TOTEN = -19.71483301 eV + + energy without entropy = -19.71483301 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4154: real time 0.4182 + HAMIL1: cpu time 2.5997: real time 2.6149 + LRDIAG: cpu time 1.5574: real time 1.5670 + LRDIIS: cpu time 6.1268: real time 6.1652 + LRDIAG: cpu time 1.5370: real time 1.5460 + MIXING: cpu time 0.0125: real time 0.0126 + -------------------------------------------- + LOOP: cpu time 12.8027: real time 12.8817 + + Broyden mixing: + rms(total) = 0.46014E-01 rms(broyden)= 0.46007E-01 + rms(prec ) = 0.50107E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6262 + 2.5568 1.5652 0.7568 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.34573697 + -V(xc)+E(xc) XCENC = 1.92096278 + PAW double counting = 0.97889364 -1.02536724 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.12851936 + --------------------------------------------------- + free energy TOTEN = -19.59976715 eV + + energy without entropy = -19.59976715 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4205: real time 0.4233 + HAMIL1: cpu time 2.4947: real time 2.5092 + LRDIAG: cpu time 1.5802: real time 1.5895 + LRDIIS: cpu time 5.6220: real time 5.6539 + LRDIAG: cpu time 1.6298: real time 1.6395 + MIXING: cpu time 0.0132: real time 0.0133 + -------------------------------------------- + LOOP: cpu time 12.2828: real time 12.3548 + + Broyden mixing: + rms(total) = 0.13849E-01 rms(broyden)= 0.13846E-01 + rms(prec ) = 0.15114E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6176 + 2.6546 1.8466 1.2389 0.7304 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42652230 + -V(xc)+E(xc) XCENC = 2.10357692 + PAW double counting = 1.05607783 -1.09863892 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.15781177 + --------------------------------------------------- + free energy TOTEN = -19.52331825 eV + + energy without entropy = -19.52331825 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4393: real time 0.4419 + HAMIL1: cpu time 2.4638: real time 2.4785 + LRDIAG: cpu time 1.5191: real time 1.5276 + LRDIIS: cpu time 5.9976: real time 6.0303 + LRDIAG: cpu time 1.4394: real time 1.4474 + MIXING: cpu time 0.0133: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 12.4618: real time 12.5324 + + Broyden mixing: + rms(total) = 0.39698E-02 rms(broyden)= 0.39683E-02 + rms(prec ) = 0.44480E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5198 + 2.6239 1.9802 1.4107 0.7922 0.7922 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43482951 + -V(xc)+E(xc) XCENC = 2.14539529 + PAW double counting = 1.07541697 -1.11706056 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.17666935 + --------------------------------------------------- + free energy TOTEN = -19.50774715 eV + + energy without entropy = -19.50774715 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4806: real time 0.4840 + HAMIL1: cpu time 2.6846: real time 2.7002 + LRDIAG: cpu time 1.4935: real time 1.5019 + LRDIIS: cpu time 7.4256: real time 7.4661 + LRDIAG: cpu time 1.4396: real time 1.4476 + MIXING: cpu time 0.0134: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 14.1118: real time 14.1919 + + Broyden mixing: + rms(total) = 0.17806E-02 rms(broyden)= 0.17802E-02 + rms(prec ) = 0.19410E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4720 + 2.5574 2.2042 1.4955 1.0008 0.7872 0.7872 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43344412 + -V(xc)+E(xc) XCENC = 2.14741287 + PAW double counting = 1.07726227 -1.11895712 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.17996706 + --------------------------------------------------- + free energy TOTEN = -19.50769317 eV + + energy without entropy = -19.50769317 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4385: real time 0.4412 + HAMIL1: cpu time 2.7678: real time 2.7857 + LRDIAG: cpu time 1.5023: real time 1.5106 + LRDIIS: cpu time 7.9538: real time 7.9985 + LRDIAG: cpu time 1.4373: real time 1.4452 + MIXING: cpu time 0.0137: real time 0.0138 + -------------------------------------------- + LOOP: cpu time 14.6866: real time 14.7724 + + Broyden mixing: + rms(total) = 0.87767E-03 rms(broyden)= 0.87755E-03 + rms(prec ) = 0.97799E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5151 + 2.6471 2.4312 1.6802 1.3851 0.9554 0.7534 0.7534 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43263751 + -V(xc)+E(xc) XCENC = 2.14842474 + PAW double counting = 1.07771677 -1.11938860 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.18191506 + --------------------------------------------------- + free energy TOTEN = -19.50779965 eV + + energy without entropy = -19.50779965 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4649: real time 0.4682 + HAMIL1: cpu time 2.7144: real time 2.7300 + LRDIAG: cpu time 1.4936: real time 1.5022 + LRDIIS: cpu time 7.5524: real time 7.5945 + LRDIAG: cpu time 1.4546: real time 1.4630 + MIXING: cpu time 0.0143: real time 0.0144 + -------------------------------------------- + LOOP: cpu time 14.2282: real time 14.3102 + + Broyden mixing: + rms(total) = 0.26325E-03 rms(broyden)= 0.26319E-03 + rms(prec ) = 0.30184E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4814 + 2.8180 2.3961 1.9274 1.3788 0.9124 0.9124 0.8121 0.6940 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43364178 + -V(xc)+E(xc) XCENC = 2.15173209 + PAW double counting = 1.07894418 -1.12057886 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.18304449 + --------------------------------------------------- + free energy TOTEN = -19.50658887 eV + + energy without entropy = -19.50658887 + + +----------------------------------------- Iteration 2( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4423: real time 0.4452 + HAMIL1: cpu time 2.7485: real time 2.7646 + LRDIAG: cpu time 1.4985: real time 1.5070 + LRDIIS: cpu time 8.0490: real time 8.0938 + LRDIAG: cpu time 1.4767: real time 1.4850 + MIXING: cpu time 0.0148: real time 0.0149 + -------------------------------------------- + LOOP: cpu time 14.7444: real time 14.8291 + + Broyden mixing: + rms(total) = 0.91622E-04 rms(broyden)= 0.91608E-04 + rms(prec ) = 0.99543E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4773 + 2.7987 2.4064 1.9631 1.5294 1.1165 1.1165 0.8798 0.8001 0.6848 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43418622 + -V(xc)+E(xc) XCENC = 2.15290037 + PAW double counting = 1.07939245 -1.12103091 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.18312572 + --------------------------------------------------- + free energy TOTEN = -19.50605002 eV + + energy without entropy = -19.50605002 + + +----------------------------------------- Iteration 2( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4487: real time 0.4516 + HAMIL1: cpu time 2.7417: real time 2.7581 + LRDIAG: cpu time 1.5045: real time 1.5131 + LRDIIS: cpu time 8.3988: real time 8.4449 + LRDIAG: cpu time 1.4497: real time 1.4579 + MIXING: cpu time 0.0147: real time 0.0148 + -------------------------------------------- + LOOP: cpu time 15.1031: real time 15.1892 + + Broyden mixing: + rms(total) = 0.54624E-04 rms(broyden)= 0.54609E-04 + rms(prec ) = 0.60856E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4760 + 2.8247 2.3875 2.2530 1.5645 1.5645 1.0295 0.8420 0.8420 0.7151 0.7368 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43420631 + -V(xc)+E(xc) XCENC = 2.15297588 + PAW double counting = 1.07940013 -1.12104033 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.18320243 + --------------------------------------------------- + free energy TOTEN = -19.50607306 eV + + energy without entropy = -19.50607306 + + +----------------------------------------- Iteration 2( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4820: real time 0.4856 + HAMIL1: cpu time 2.7296: real time 2.7458 + LRDIAG: cpu time 1.4946: real time 1.5031 + LRDIIS: cpu time 8.5182: real time 8.5639 + LRDIAG: cpu time 1.4626: real time 1.4705 + MIXING: cpu time 0.0156: real time 0.0157 + -------------------------------------------- + LOOP: cpu time 15.2609: real time 15.3470 + + Broyden mixing: + rms(total) = 0.26488E-04 rms(broyden)= 0.26481E-04 + rms(prec ) = 0.30629E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4457 + 2.8791 2.4941 2.1850 1.9102 1.4000 1.0332 0.9120 0.9120 0.7584 0.7584 + 0.6604 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43426987 + -V(xc)+E(xc) XCENC = 2.15309886 + PAW double counting = 1.07946576 -1.12111105 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.18309167 + --------------------------------------------------- + free energy TOTEN = -19.50590797 eV + + energy without entropy = -19.50590797 + + +----------------------------------------- Iteration 2( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4785: real time 0.4818 + HAMIL1: cpu time 2.6850: real time 2.7007 + LRDIAG: cpu time 1.5047: real time 1.5134 + LRDIIS: cpu time 8.6515: real time 8.6998 + LRDIAG: cpu time 1.4663: real time 1.4745 + MIXING: cpu time 0.0215: real time 0.0217 + -------------------------------------------- + LOOP: cpu time 15.3705: real time 15.4591 + + Broyden mixing: + rms(total) = 0.16091E-04 rms(broyden)= 0.16071E-04 + rms(prec ) = 0.17893E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3708 + 2.8816 2.4580 2.2240 1.9163 1.3962 0.9540 0.9540 0.8862 0.8862 0.7581 + 0.6870 0.4481 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43426396 + -V(xc)+E(xc) XCENC = 2.15312643 + PAW double counting = 1.07946240 -1.12110631 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.18357812 + --------------------------------------------------- + free energy TOTEN = -19.50635957 eV + + energy without entropy = -19.50635957 + + +----------------------------------------- Iteration 2( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4898: real time 0.4933 + HAMIL1: cpu time 2.6666: real time 2.6813 + LRDIAG: cpu time 1.5058: real time 1.5144 + LRDIIS: cpu time 8.7083: real time 8.7583 + LRDIAG: cpu time 1.4565: real time 1.4654 + MIXING: cpu time 0.0213: real time 0.0215 + -------------------------------------------- + LOOP: cpu time 15.4230: real time 15.5135 + + Broyden mixing: + rms(total) = 0.12132E-04 rms(broyden)= 0.12116E-04 + rms(prec ) = 0.12992E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3192 + 2.8827 2.4772 2.2246 1.9546 1.3593 0.8953 0.8953 0.9464 0.9464 0.7463 + 0.7200 0.7200 0.3814 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43426824 + -V(xc)+E(xc) XCENC = 2.15313201 + PAW double counting = 1.07946723 -1.12111077 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.18334203 + --------------------------------------------------- + free energy TOTEN = -19.50612180 eV + + energy without entropy = -19.50612180 + + +----------------------------------------- Iteration 2( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4953: real time 0.4989 + HAMIL1: cpu time 2.6488: real time 2.6649 + LRDIAG: cpu time 1.4988: real time 1.5082 + LRDIIS: cpu time 8.8778: real time 8.9266 + LRDIAG: cpu time 1.4382: real time 1.4463 + MIXING: cpu time 0.0209: real time 0.0211 + -------------------------------------------- + LOOP: cpu time 15.5942: real time 15.6847 + + Broyden mixing: + rms(total) = 0.11722E-04 rms(broyden)= 0.11704E-04 + rms(prec ) = 0.12743E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2849 + 2.8886 2.4845 2.1878 1.9699 1.3458 1.0307 1.0307 0.8528 0.8528 0.8455 + 0.8455 0.7611 0.6416 0.2517 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43426512 + -V(xc)+E(xc) XCENC = 2.15313023 + PAW double counting = 1.07946256 -1.12110554 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.18351111 + --------------------------------------------------- + free energy TOTEN = -19.50628899 eV + + energy without entropy = -19.50628899 + + +----------------------------------------- Iteration 2( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4970: real time 0.5006 + HAMIL1: cpu time 2.6021: real time 2.6169 + LRDIAG: cpu time 1.4967: real time 1.5056 + LRDIIS: cpu time 8.7826: real time 8.8325 + LRDIAG: cpu time 1.4517: real time 1.4598 + MIXING: cpu time 0.0209: real time 0.0210 + -------------------------------------------- + LOOP: cpu time 15.4243: real time 15.5139 + + Broyden mixing: + rms(total) = 0.91402E-05 rms(broyden)= 0.91141E-05 + rms(prec ) = 0.98830E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2450 + 2.8843 2.4923 2.2288 1.9407 1.3681 1.1184 1.1184 0.8399 0.8399 0.8432 + 0.8432 0.7404 0.5940 0.5940 0.2294 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43426570 + -V(xc)+E(xc) XCENC = 2.15313140 + PAW double counting = 1.07946303 -1.12110565 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.18334719 + --------------------------------------------------- + free energy TOTEN = -19.50612412 eV + + energy without entropy = -19.50612412 + + +----------------------------------------- Iteration 2( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4974: real time 0.5011 + HAMIL1: cpu time 2.7709: real time 2.7876 + LRDIAG: cpu time 1.5223: real time 1.5320 + LRDIIS: cpu time 8.8083: real time 8.8607 + LRDIAG: cpu time 1.4884: real time 1.4971 + MIXING: cpu time 0.0191: real time 0.0193 + -------------------------------------------- + LOOP: cpu time 15.6327: real time 15.7279 + + Broyden mixing: + rms(total) = 0.95092E-05 rms(broyden)= 0.94849E-05 + rms(prec ) = 0.10164E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1963 + 2.8823 2.4690 2.2385 1.9610 1.3473 1.2424 1.2424 0.8519 0.8519 0.8099 + 0.8099 0.7490 0.5639 0.5639 0.3673 0.1896 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43426538 + -V(xc)+E(xc) XCENC = 2.15313070 + PAW double counting = 1.07946127 -1.12110369 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.18313134 + --------------------------------------------------- + free energy TOTEN = -19.50590843 eV + + energy without entropy = -19.50590843 + + +----------------------------------------- Iteration 2( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4306: real time 0.4333 + HAMIL1: cpu time 2.6098: real time 2.6255 + LRDIAG: cpu time 1.5202: real time 1.5296 + LRDIIS: cpu time 8.7796: real time 8.8329 + LRDIAG: cpu time 1.4709: real time 1.4799 + MIXING: cpu time 0.0182: real time 0.0183 + -------------------------------------------- + LOOP: cpu time 15.3799: real time 15.4742 + + Broyden mixing: + rms(total) = 0.80559E-05 rms(broyden)= 0.80248E-05 + rms(prec ) = 0.86603E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1627 + 2.8840 2.5443 2.2393 1.8974 1.4290 1.2272 1.2272 1.0024 0.8177 0.8177 + 0.7493 0.7493 0.5812 0.5460 0.5460 0.3324 0.1754 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43426542 + -V(xc)+E(xc) XCENC = 2.15313089 + PAW double counting = 1.07946142 -1.12110366 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.18330593 + --------------------------------------------------- + free energy TOTEN = -19.50608270 eV + + energy without entropy = -19.50608270 + + +----------------------------------------- Iteration 2( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4354: real time 0.4383 + HAMIL1: cpu time 2.5913: real time 2.6067 + LRDIAG: cpu time 1.5245: real time 1.5338 + LRDIIS: cpu time 9.1843: real time 9.2399 + LRDIAG: cpu time 1.4527: real time 1.4614 + MIXING: cpu time 0.0189: real time 0.0191 + -------------------------------------------- + LOOP: cpu time 15.7854: real time 15.8818 + + Broyden mixing: + rms(total) = 0.80064E-05 rms(broyden)= 0.79741E-05 + rms(prec ) = 0.84765E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1267 + 2.8874 2.5415 2.2410 1.9190 1.3915 1.2540 1.2540 1.0212 0.8447 0.8447 + 0.7482 0.7382 0.5929 0.5929 0.4892 0.4892 0.2728 0.1575 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43426557 + -V(xc)+E(xc) XCENC = 2.15313103 + PAW double counting = 1.07946079 -1.12110332 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.18327157 + --------------------------------------------------- + free energy TOTEN = -19.50604863 eV + + energy without entropy = -19.50604863 + + +----------------------------------------- Iteration 2( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.4386: real time 0.4415 + HAMIL1: cpu time 2.7483: real time 2.7651 + LRDIAG: cpu time 1.5061: real time 1.5154 + LRDIIS: cpu time 9.0816: real time 9.1363 + LRDIAG: cpu time 1.6098: real time 1.6191 + MIXING: cpu time 0.0208: real time 0.0210 + -------------------------------------------- + LOOP: cpu time 15.9509: real time 16.0477 + + Broyden mixing: + rms(total) = 0.79128E-05 rms(broyden)= 0.78794E-05 + rms(prec ) = 0.84969E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0885 + 2.8864 2.5413 2.2236 1.9538 1.3368 1.2873 1.2873 1.0309 0.8306 0.8306 + 0.7412 0.7412 0.6783 0.6783 0.5220 0.3810 0.3810 0.2106 0.1403 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43426565 + -V(xc)+E(xc) XCENC = 2.15313143 + PAW double counting = 1.07946104 -1.12110358 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.18313927 + --------------------------------------------------- + free energy TOTEN = -19.50591604 eV + + energy without entropy = -19.50591604 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : -0.000 41.078 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+ 9.48070 5.68842 2.80551 0.00003 -1.11426 -0.00000 ( -0.63477 6.00000) + 9.48070 9.48070 2.80551 0.00043 -1.12905 -0.00027 ( -0.63486 6.00000) + ----------------------------------------------------------------------------------------- + total drift (improves with k-points): -0.00006 -0.00889 0.00006 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.9512: real time 0.9903 + HAMIL1: cpu time 3.2647: real time 3.3835 + LRDIAG: cpu time 1.5635: real time 1.5838 + LRDIIS: cpu time 4.5032: real time 4.5318 + LRDIAG: cpu time 1.6187: real time 1.6281 + -------------------------------------------- + LOOP: cpu time 11.9087: real time 12.1264 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.44548816 + --------------------------------------------------- + free energy TOTEN = -16.44548816 eV + + energy without entropy = -16.44548816 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4410: real time 0.4439 + HAMIL1: cpu time 2.4976: real time 2.5137 + LRDIAG: cpu time 1.5120: real time 1.5210 + LRDIIS: cpu time 4.0626: real time 4.0863 + LRDIAG: cpu time 1.5180: real time 1.5269 + MIXING: cpu time 0.0114: real time 0.0115 + -------------------------------------------- + LOOP: cpu time 10.5687: real time 10.6337 + + Broyden mixing: + rms(total) = 0.77397E+00 rms(broyden)= 0.77268E+00 + rms(prec ) = 0.94809E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.39522768 + --------------------------------------------------- + free energy TOTEN = -19.39522768 eV + + energy without entropy = -19.39522768 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4158: real time 0.4185 + HAMIL1: cpu time 2.7258: real time 2.7431 + LRDIAG: cpu time 1.5437: real time 1.5530 + LRDIIS: cpu time 6.5555: real time 6.5962 + LRDIAG: cpu time 1.4809: real time 1.4896 + MIXING: cpu time 0.0108: real time 0.0109 + -------------------------------------------- + LOOP: cpu time 13.2839: real time 13.3673 + + Broyden mixing: + rms(total) = 0.43919E+00 rms(broyden)= 0.43892E+00 + rms(prec ) = 0.50905E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8391 + 0.8391 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.54629091 + -V(xc)+E(xc) XCENC = 0.39374244 + PAW double counting = 0.95078230 -0.98726483 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.20888348 + --------------------------------------------------- + free energy TOTEN = -18.39791448 eV + + energy without entropy = -18.39791448 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4197: real time 0.4224 + HAMIL1: cpu time 2.7173: real time 2.7342 + LRDIAG: cpu time 1.5445: real time 1.5537 + LRDIIS: cpu time 5.4158: real time 5.4488 + LRDIAG: cpu time 1.5223: real time 1.5312 + MIXING: cpu time 0.0127: real time 0.0128 + -------------------------------------------- + LOOP: cpu time 12.2107: real time 12.2856 + + Broyden mixing: + rms(total) = 0.22738E+00 rms(broyden)= 0.22737E+00 + rms(prec ) = 0.26178E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4281 + 0.7853 2.0708 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.66864946 + -V(xc)+E(xc) XCENC = 0.74819040 + PAW double counting = 0.70583647 -0.74449206 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.12779465 + --------------------------------------------------- + free energy TOTEN = -18.08690929 eV + + energy without entropy = -18.08690929 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4241: real time 0.4268 + HAMIL1: cpu time 2.4276: real time 2.4427 + LRDIAG: cpu time 1.6359: real time 1.6464 + LRDIIS: cpu time 5.4377: real time 5.4708 + LRDIAG: cpu time 1.5334: real time 1.5423 + MIXING: cpu time 0.0127: real time 0.0129 + -------------------------------------------- + LOOP: cpu time 12.0474: real time 12.1221 + + Broyden mixing: + rms(total) = 0.79235E-01 rms(broyden)= 0.79179E-01 + rms(prec ) = 0.96469E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4463 + 2.4112 0.9639 0.9639 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.33592586 + -V(xc)+E(xc) XCENC = 1.77392115 + PAW double counting = 1.00988310 -1.06481710 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96722389 + --------------------------------------------------- + free energy TOTEN = -17.58416260 eV + + energy without entropy = -17.58416260 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4402: real time 0.4432 + HAMIL1: cpu time 2.4503: real time 2.4651 + LRDIAG: cpu time 1.5825: real time 1.5924 + LRDIIS: cpu time 6.3182: real time 6.3556 + LRDIAG: cpu time 1.5104: real time 1.5190 + MIXING: cpu time 0.0128: real time 0.0129 + -------------------------------------------- + LOOP: cpu time 12.8940: real time 12.9720 + + Broyden mixing: + rms(total) = 0.21140E-01 rms(broyden)= 0.21120E-01 + rms(prec ) = 0.22981E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4725 + 2.5909 0.8639 0.8639 1.5710 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.50947078 + -V(xc)+E(xc) XCENC = 2.03071533 + PAW double counting = 1.14730031 -1.20243751 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.91827266 + --------------------------------------------------- + free energy TOTEN = -17.45216531 eV + + energy without entropy = -17.45216531 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4417: real time 0.4446 + HAMIL1: cpu time 2.6019: real time 2.6175 + LRDIAG: cpu time 1.4995: real time 1.5090 + LRDIIS: cpu time 6.1564: real time 6.1930 + LRDIAG: cpu time 1.5252: real time 1.5340 + MIXING: cpu time 0.0132: real time 0.0133 + -------------------------------------------- + LOOP: cpu time 12.7843: real time 12.8618 + + Broyden mixing: + rms(total) = 0.19789E-01 rms(broyden)= 0.19779E-01 + rms(prec ) = 0.24472E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4135 + 2.6109 1.8217 0.9474 0.9474 0.7401 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53724805 + -V(xc)+E(xc) XCENC = 2.10233309 + PAW double counting = 1.13614293 -1.18964397 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.93706118 + --------------------------------------------------- + free energy TOTEN = -17.42547718 eV + + energy without entropy = -17.42547718 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4368: real time 0.4397 + HAMIL1: cpu time 2.6183: real time 2.6339 + LRDIAG: cpu time 1.5749: real time 1.5841 + LRDIIS: cpu time 6.4937: real time 6.5325 + LRDIAG: cpu time 1.4888: real time 1.4973 + MIXING: cpu time 0.0129: real time 0.0130 + -------------------------------------------- + LOOP: cpu time 13.1597: real time 13.2386 + + Broyden mixing: + rms(total) = 0.36610E-02 rms(broyden)= 0.36479E-02 + rms(prec ) = 0.40788E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4110 + 2.6666 1.8480 1.2679 0.9757 0.9757 0.7322 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52635803 + -V(xc)+E(xc) XCENC = 2.11231833 + PAW double counting = 1.10503555 -1.15784079 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.95527951 + --------------------------------------------------- + free energy TOTEN = -17.42212444 eV + + energy without entropy = -17.42212444 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4416: real time 0.4445 + HAMIL1: cpu time 2.6016: real time 2.6172 + LRDIAG: cpu time 1.5645: real time 1.5737 + LRDIIS: cpu time 7.5672: real time 7.6120 + LRDIAG: cpu time 1.4912: real time 1.4999 + MIXING: cpu time 0.0139: real time 0.0140 + -------------------------------------------- + LOOP: cpu time 14.2448: real time 14.3299 + + Broyden mixing: + rms(total) = 0.30891E-02 rms(broyden)= 0.30849E-02 + rms(prec ) = 0.37116E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4426 + 2.6914 2.3808 1.5062 0.9938 0.9938 0.8104 0.7218 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52812361 + -V(xc)+E(xc) XCENC = 2.12283777 + PAW double counting = 1.10205481 -1.15505091 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96008056 + --------------------------------------------------- + free energy TOTEN = -17.41836251 eV + + energy without entropy = -17.41836251 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4428: real time 0.4457 + HAMIL1: cpu time 2.5676: real time 2.5824 + LRDIAG: cpu time 1.5673: real time 1.5763 + LRDIIS: cpu time 7.9624: real time 8.0095 + LRDIAG: cpu time 1.4955: real time 1.5038 + MIXING: cpu time 0.0141: real time 0.0142 + -------------------------------------------- + LOOP: cpu time 14.6309: real time 14.7173 + + Broyden mixing: + rms(total) = 0.63343E-03 rms(broyden)= 0.63276E-03 + rms(prec ) = 0.72893E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4274 + 2.5927 2.5927 1.6085 1.0128 1.0128 1.0236 0.8480 0.7278 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52935434 + -V(xc)+E(xc) XCENC = 2.12611699 + PAW double counting = 1.10274475 -1.15581396 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96081018 + --------------------------------------------------- + free energy TOTEN = -17.41711672 eV + + energy without entropy = -17.41711672 + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4394: real time 0.4422 + HAMIL1: cpu time 2.5999: real time 2.6153 + LRDIAG: cpu time 1.5602: real time 1.5690 + LRDIIS: cpu time 8.5347: real time 8.5855 + LRDIAG: cpu time 1.4940: real time 1.5026 + MIXING: cpu time 0.0150: real time 0.0151 + -------------------------------------------- + LOOP: cpu time 15.1979: real time 15.2884 + + Broyden mixing: + rms(total) = 0.36798E-03 rms(broyden)= 0.36730E-03 + rms(prec ) = 0.43111E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4213 + 2.6624 2.6624 1.8168 1.2961 1.0215 1.0215 0.8428 0.7789 0.6887 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52951916 + -V(xc)+E(xc) XCENC = 2.12633539 + PAW double counting = 1.10256051 -1.15562589 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96082348 + --------------------------------------------------- + free energy TOTEN = -17.41707263 eV + + energy without entropy = -17.41707263 + + +----------------------------------------- Iteration 3( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4457: real time 0.4486 + HAMIL1: cpu time 2.6116: real time 2.6269 + LRDIAG: cpu time 1.5614: real time 1.5702 + LRDIIS: cpu time 8.7654: real time 8.8166 + LRDIAG: cpu time 1.5234: real time 1.5320 + MIXING: cpu time 0.0154: real time 0.0155 + -------------------------------------------- + LOOP: cpu time 15.4908: real time 15.5817 + + Broyden mixing: + rms(total) = 0.79467E-04 rms(broyden)= 0.79386E-04 + rms(prec ) = 0.91530E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4132 + 2.9037 2.4946 1.9828 1.4575 1.0185 1.0185 0.9994 0.8584 0.7357 0.6631 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52974155 + -V(xc)+E(xc) XCENC = 2.12709781 + PAW double counting = 1.10221765 -1.15527876 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96102430 + --------------------------------------------------- + free energy TOTEN = -17.41672916 eV + + energy without entropy = -17.41672916 + + +----------------------------------------- Iteration 3( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4400: real time 0.4429 + HAMIL1: cpu time 2.6110: real time 2.6266 + LRDIAG: cpu time 1.5712: real time 1.5803 + LRDIIS: cpu time 9.3113: real time 9.3653 + LRDIAG: cpu time 1.5327: real time 1.5415 + MIXING: cpu time 0.0162: real time 0.0163 + -------------------------------------------- + LOOP: cpu time 16.0631: real time 16.1689 + + Broyden mixing: + rms(total) = 0.36884E-04 rms(broyden)= 0.36870E-04 + rms(prec ) = 0.40803E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3976 + 2.9328 2.4396 2.0519 1.4247 1.4247 1.0210 1.0210 0.8506 0.8506 0.7364 + 0.6209 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52992803 + -V(xc)+E(xc) XCENC = 2.12748177 + PAW double counting = 1.10226196 -1.15532249 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96117501 + --------------------------------------------------- + free energy TOTEN = -17.41668180 eV + + energy without entropy = -17.41668180 + + +----------------------------------------- Iteration 3( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4420: real time 0.4448 + HAMIL1: cpu time 2.6303: real time 2.6467 + LRDIAG: cpu time 1.4839: real time 1.4933 + LRDIIS: cpu time 9.2084: real time 9.2654 + LRDIAG: cpu time 1.5357: real time 1.5448 + MIXING: cpu time 0.0165: real time 0.0166 + -------------------------------------------- + LOOP: cpu time 15.8839: real time 15.9829 + + Broyden mixing: + rms(total) = 0.21293E-04 rms(broyden)= 0.21274E-04 + rms(prec ) = 0.24305E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3708 + 2.9471 2.4232 2.1486 1.7876 1.3619 1.0205 1.0205 0.8903 0.8657 0.7707 + 0.6891 0.5242 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52996250 + -V(xc)+E(xc) XCENC = 2.12754241 + PAW double counting = 1.10232065 -1.15538182 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96103205 + --------------------------------------------------- + free energy TOTEN = -17.41651331 eV + + energy without entropy = -17.41651331 + + +----------------------------------------- Iteration 3( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4377: real time 0.4406 + HAMIL1: cpu time 2.5898: real time 2.6051 + LRDIAG: cpu time 1.4925: real time 1.5018 + LRDIIS: cpu time 9.4401: real time 9.4953 + LRDIAG: cpu time 1.5346: real time 1.5440 + MIXING: cpu time 0.0181: real time 0.0182 + -------------------------------------------- + LOOP: cpu time 16.0380: real time 16.1339 + + Broyden mixing: + rms(total) = 0.11366E-04 rms(broyden)= 0.11349E-04 + rms(prec ) = 0.12769E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3505 + 2.9356 2.4541 2.2866 1.9447 1.4333 1.0197 1.0197 0.9666 0.8681 0.8110 + 0.7259 0.6497 0.4409 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52995729 + -V(xc)+E(xc) XCENC = 2.12753808 + PAW double counting = 1.10233034 -1.15539038 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96110787 + --------------------------------------------------- + free energy TOTEN = -17.41658711 eV + + energy without entropy = -17.41658711 + + +----------------------------------------- Iteration 3( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4397: real time 0.4426 + HAMIL1: cpu time 2.4864: real time 2.5010 + LRDIAG: cpu time 1.5176: real time 1.5270 + LRDIIS: cpu time 9.3463: real time 9.4002 + LRDIAG: cpu time 1.5372: real time 1.5462 + MIXING: cpu time 0.0173: real time 0.0174 + -------------------------------------------- + LOOP: cpu time 15.9072: real time 16.0013 + + Broyden mixing: + rms(total) = 0.89309E-05 rms(broyden)= 0.89149E-05 + rms(prec ) = 0.10138E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3135 + 2.9383 2.5758 2.3239 1.9489 1.4139 1.0178 1.0178 1.0598 0.8559 0.8559 + 0.7403 0.7168 0.5716 0.3520 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52995306 + -V(xc)+E(xc) XCENC = 2.12753044 + PAW double counting = 1.10234463 -1.15540460 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96102116 + --------------------------------------------------- + free energy TOTEN = -17.41650375 eV + + energy without entropy = -17.41650375 + + +----------------------------------------- Iteration 3( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4381: real time 0.4410 + HAMIL1: cpu time 2.4843: real time 2.4984 + LRDIAG: cpu time 1.5134: real time 1.5225 + LRDIIS: cpu time 9.4817: real time 9.5363 + LRDIAG: cpu time 1.5402: real time 1.5489 + MIXING: cpu time 0.0176: real time 0.0177 + -------------------------------------------- + LOOP: cpu time 16.0369: real time 16.1307 + + Broyden mixing: + rms(total) = 0.76183E-05 rms(broyden)= 0.76056E-05 + rms(prec ) = 0.84785E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2589 + 2.9349 2.5959 2.3463 1.9387 1.4444 1.0170 1.0170 1.0450 0.8749 0.8749 + 0.7168 0.6901 0.5711 0.5376 0.2797 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52995161 + -V(xc)+E(xc) XCENC = 2.12752670 + PAW double counting = 1.10234708 -1.15540686 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96102227 + --------------------------------------------------- + free energy TOTEN = -17.41650696 eV + + energy without entropy = -17.41650696 + + +----------------------------------------- Iteration 3( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4318: real time 0.4346 + HAMIL1: cpu time 2.4675: real time 2.4824 + LRDIAG: cpu time 1.4955: real time 1.5057 + LRDIIS: cpu time 9.1753: real time 9.2307 + LRDIAG: cpu time 1.3641: real time 1.3729 + MIXING: cpu time 0.0162: real time 0.0163 + -------------------------------------------- + LOOP: cpu time 15.5645: real time 15.6619 + + Broyden mixing: + rms(total) = 0.54593E-05 rms(broyden)= 0.54477E-05 + rms(prec ) = 0.59262E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2049 + 2.9435 2.6106 2.3520 1.9509 1.4517 1.0173 1.0173 1.0859 0.8645 0.8645 + 0.7268 0.6820 0.5615 0.5615 0.3940 0.1940 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52995232 + -V(xc)+E(xc) XCENC = 2.12752764 + PAW double counting = 1.10235112 -1.15541116 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96106363 + --------------------------------------------------- + free energy TOTEN = -17.41654835 eV + + energy without entropy = -17.41654835 + + +----------------------------------------- Iteration 3( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.3719: real time 0.3743 + HAMIL1: cpu time 2.2240: real time 2.2394 + LRDIAG: cpu time 1.3532: real time 1.3626 + LRDIIS: cpu time 7.7550: real time 7.8214 + LRDIAG: cpu time 1.3047: real time 1.3410 + MIXING: cpu time 0.0204: real time 0.0446 + -------------------------------------------- + LOOP: cpu time 13.5088: real time 13.6753 + + Broyden mixing: + rms(total) = 0.48718E-05 rms(broyden)= 0.48612E-05 + rms(prec ) = 0.52408E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1541 + 2.9408 2.5929 2.3644 1.9737 1.4452 1.1491 1.0190 1.0190 0.8647 0.8647 + 0.7175 0.6388 0.6388 0.4723 0.3799 0.3799 0.1593 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52995226 + -V(xc)+E(xc) XCENC = 2.12752800 + PAW double counting = 1.10235199 -1.15541187 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96101346 + --------------------------------------------------- + free energy TOTEN = -17.41649760 eV + + energy without entropy = -17.41649760 + + +----------------------------------------- Iteration 3( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.3664: real time 0.3848 + HAMIL1: cpu time 2.0386: real time 2.0602 + LRDIAG: cpu time 1.3381: real time 1.3472 + LRDIIS: cpu time 7.6159: real time 7.6693 + LRDIAG: cpu time 1.3072: real time 1.3149 + MIXING: cpu time 0.0162: real time 0.0163 + -------------------------------------------- + LOOP: cpu time 13.1582: real time 13.2733 + + Broyden mixing: + rms(total) = 0.45380E-05 rms(broyden)= 0.45273E-05 + rms(prec ) = 0.48323E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1064 + 2.9468 2.6204 2.3633 1.9597 1.4577 1.1287 1.0178 1.0178 0.8571 0.8571 + 0.7164 0.6506 0.5515 0.4801 0.4801 0.4401 0.2479 0.1221 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52995207 + -V(xc)+E(xc) XCENC = 2.12752806 + PAW double counting = 1.10235300 -1.15541305 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96109099 + --------------------------------------------------- + free energy TOTEN = -17.41657504 eV + + energy without entropy = -17.41657504 + + +----------------------------------------- Iteration 3( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.3658: real time 0.3679 + HAMIL1: cpu time 2.0396: real time 2.0524 + LRDIAG: cpu time 1.3269: real time 1.3346 + LRDIIS: cpu time 7.8248: real time 7.8763 + LRDIAG: cpu time 1.3145: real time 1.3219 + MIXING: cpu time 0.0167: real time 0.0168 + -------------------------------------------- + LOOP: cpu time 13.3933: real time 13.4788 + + Broyden mixing: + rms(total) = 0.43891E-05 rms(broyden)= 0.43792E-05 + rms(prec ) = 0.46491E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0517 + 2.9461 2.6184 2.3633 1.9608 1.4566 1.1315 1.0179 1.0179 0.8576 0.8576 + 0.7184 0.6597 0.5377 0.4982 0.4982 0.4128 0.2533 0.0450 0.1312 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52995220 + -V(xc)+E(xc) XCENC = 2.12752824 + PAW double counting = 1.10235403 -1.15541390 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96098439 + --------------------------------------------------- + free energy TOTEN = -17.41646822 eV + + energy without entropy = -17.41646822 + + +----------------------------------------- Iteration 3( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.3659: real time 0.3679 + HAMIL1: cpu time 2.0276: real time 2.0398 + LRDIAG: cpu time 1.3283: real time 1.3357 + LRDIIS: cpu time 7.7988: real time 7.8465 + LRDIAG: cpu time 1.3199: real time 1.3270 + MIXING: cpu time 0.0179: real time 0.0180 + -------------------------------------------- + LOOP: cpu time 13.3509: real time 13.4306 + + Broyden mixing: + rms(total) = 0.45747E-05 rms(broyden)= 0.45650E-05 + rms(prec ) = 0.48508E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0083 + 2.9541 2.6012 2.3669 1.9753 1.4569 1.1525 1.0191 1.0191 0.8569 0.8569 + 0.7292 0.6736 0.5040 0.5040 0.4310 0.4310 0.2796 0.0573 0.1485 0.1485 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 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(kb): 1082804. + Average memory used (kb): N/A + + Minor page faults: 2567209 + Major page faults: 13 + Voluntary context switches: 134250 diff --git a/test/data/TiO2/Ti5_m0.2x_OUTCAR b/test/data/TiO2/Ti5_m0.2x_OUTCAR new file mode 100644 index 0000000..cd5178a --- /dev/null +++ b/test/data/TiO2/Ti5_m0.2x_OUTCAR @@ -0,0 +1,8588 @@ + vasp.6.3.0 20Jan22 (build Mar 29 2022 16:24:06) complex + + executed on Bridges2 date 2023.01.10 17:19:54 + running on 32 total cores + distrk: each k-point on 4 cores, 8 groups + distr: one band on NCORE= 1 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ICHARG = 2 + LWAVE = .FALSE. + LCHARG = .FALSE. + LVTOT = .FALSE. + NCORE = 1 + KPAR = 8 + EDIFF = 1E-7 + NELM = 80 + PREC = Normal + LREAL = Auto + NELMIN = 4 + ENCUT = 400.0 eV + ISPIN = 1 + ISMEAR = 0 + SIGMA = 0.10 + NSW = 0 + LEPSILON = .TRUE. + LPEAD = .TRUE. + ISYM = 0 + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| For optimal performance we recommend to set | +| NCORE = 2 up to number-of-cores-per-socket | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient on modern | +| multi-core architectures or massively parallel machines. Do your | +| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | +| Unfortunately you need to use the default for GW and RPA | +| calculations (for HF NCORE is supported but not extensively tested | +| yet). | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + VRHFIN =Ti: d3 s1 + LEXCH = PE + EATOM = 1042.5995 eV, 76.6289 Ry + + TITEL = PAW_PBE Ti_pv 07Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 47.880; ZVAL = 10.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 222.335; ENMIN = 166.751 eV + RCLOC = 1.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 482.848 + DEXC = 0.000 + RMAX = 2.564 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.538 radius for radial grids + RDEPT = 1.952 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -4865.3608 2.0000 + 2 0 0.50 -533.1368 2.0000 + 2 1 1.50 -440.5031 6.0000 + 3 0 0.50 -59.3186 2.0000 + 3 1 1.50 -35.7012 6.0000 + 3 2 2.50 -1.9157 3.0000 + 4 0 0.50 -3.7291 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -35.7012140 23 2.300 + 1 -1.3605826 23 2.300 + 2 -1.9156996 23 2.500 + 2 -0.4063033 23 2.500 + 0 -3.7290856 23 2.500 + 0 20.4087390 23 2.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.51 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 10.129 4.216 0.12E-04 0.72E-04 0.60E-07 + 1 9 10.129 5.422 0.84E-04 0.21E-03 0.15E-06 + 2 8 10.129 72.084 0.33E-03 0.35E-04 0.17E-06 + 2 8 10.129 65.965 0.33E-03 0.37E-04 0.17E-06 + 0 9 10.129 41.531 0.17E-03 0.19E-03 0.81E-07 + 0 9 10.129 16.290 0.12E-03 0.14E-03 0.64E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 24.76 + optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry + Optimized for a Real-space Cutoff 1.38 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 + 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 + 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 + 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 + PAW_PBE Ti_pv 07Sep2000 : + energy of atom 1 EATOM=-1042.5995 + kinetic energy error for atom= 0.0037 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 2 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + + + POSCAR: Ti4 O8 + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.167 0.167 0.500- 56 1.94 55 1.94 40 1.94 37 1.94 100 2.00 46 2.00 31 3.06 28 3.06 + 11 3.06 10 3.06 + 2 0.167 0.500 0.500- 56 1.94 41 1.94 38 1.94 57 1.94 101 2.00 47 2.00 11 3.06 32 3.06 + 29 3.06 12 3.06 + 3 0.167 0.833 0.500- 57 1.94 42 1.94 39 1.94 55 1.94 102 2.00 48 2.00 12 3.06 33 3.06 + 30 3.06 10 3.06 + 4 0.500 0.167 0.500- 40 1.94 59 1.94 58 1.94 43 1.94 103 2.00 49 2.00 31 3.06 14 3.06 + 13 3.06 34 3.06 + 5 0.482 0.500 0.500- 41 1.74 59 1.95 60 1.95 104 2.01 50 2.01 44 2.13 32 2.94 14 3.07 + 15 3.07 + 6 0.500 0.833 0.500- 60 1.94 42 1.94 58 1.94 45 1.94 105 2.00 51 2.00 15 3.06 33 3.06 + 13 3.06 36 3.06 + 7 0.833 0.167 0.500- 43 1.94 62 1.94 61 1.94 37 1.94 106 2.00 52 2.00 34 3.06 17 3.06 + 16 3.06 28 3.06 + 8 0.833 0.500 0.500- 44 1.94 62 1.94 63 1.94 38 1.94 107 2.00 53 2.00 35 3.06 17 3.06 + 29 3.06 18 3.06 + 9 0.833 0.833 0.500- 63 1.94 45 1.94 61 1.94 39 1.94 108 2.00 54 2.00 36 3.06 18 3.06 + 30 3.06 16 3.06 + 10 0.167 0.000 0.750- 67 1.94 64 1.94 46 1.94 48 1.94 73 2.00 55 2.00 22 3.06 19 3.06 + 1 3.06 3 3.06 + 11 0.167 0.333 0.750- 47 1.94 46 1.94 68 1.94 65 1.94 74 2.00 56 2.00 2 3.06 23 3.06 + 20 3.06 1 3.06 + 12 0.167 0.667 0.750- 48 1.94 69 1.94 66 1.94 47 1.94 75 2.00 57 2.00 3 3.06 24 3.06 + 21 3.06 2 3.06 + 13 0.500 0.000 0.750- 67 1.94 49 1.94 51 1.94 70 1.94 76 2.00 58 2.00 22 3.06 4 3.06 + 25 3.06 6 3.06 + 14 0.500 0.333 0.750- 50 1.94 68 1.94 49 1.94 71 1.94 77 2.00 59 2.00 23 3.06 4 3.06 + 26 3.06 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95 1.94 87 2.00 69 2.00 33 3.06 15 3.06 + 12 3.06 32 3.06 + 25 0.667 0.000 0.000- 79 1.94 97 1.94 76 1.94 99 1.94 88 2.00 70 2.00 16 3.06 34 3.06 + 13 3.06 36 3.06 + 26 0.667 0.333 0.000- 80 1.94 98 1.94 97 1.94 77 1.94 89 2.00 71 2.00 17 3.06 35 3.06 + 34 3.06 14 3.06 + 27 0.667 0.667 0.000- 81 1.94 99 1.94 78 1.94 98 1.94 90 2.00 72 2.00 18 3.06 36 3.06 + 15 3.06 35 3.06 + 28 0.000 0.167 0.250- 83 1.94 82 1.94 100 1.94 106 1.94 37 2.00 91 2.00 1 3.06 20 3.06 + 19 3.06 7 3.06 + 29 0.000 0.500 0.250- 83 1.94 101 1.94 84 1.94 107 1.94 38 2.00 92 2.00 20 3.06 2 3.06 + 8 3.06 21 3.06 + 30 0.000 0.833 0.250- 84 1.94 102 1.94 82 1.94 108 1.94 39 2.00 93 2.00 21 3.06 3 3.06 + 9 3.06 19 3.06 + 31 0.333 0.167 0.250- 103 1.94 86 1.94 85 1.94 100 1.94 40 2.00 94 2.00 4 3.06 1 3.06 + 23 3.06 22 3.06 + 32 0.333 0.500 0.250- 86 1.94 104 1.94 101 1.94 87 1.94 41 2.00 95 2.00 5 2.94 23 3.06 + 2 3.06 24 3.06 + 33 0.333 0.833 0.250- 87 1.94 105 1.94 102 1.94 85 1.94 42 2.00 96 2.00 24 3.06 6 3.06 + 3 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48 48 + 49 49 + 50 50 + 51 51 + 52 52 + 53 53 + 54 54 + 55 55 + 56 56 + 57 57 + 58 58 + 59 59 + 60 60 + 61 61 + 62 62 + 63 63 + 64 64 + 65 65 + 66 66 + 67 67 + 68 68 + 69 69 + 70 70 + 71 71 + 72 72 + 73 73 + 74 74 + 75 75 + 76 76 + 77 77 + 78 78 + 79 79 + 80 80 + 81 81 + 82 82 + 83 83 + 84 84 + 85 85 + 86 86 + 87 87 + 88 88 + 89 89 + 90 90 + 91 91 + 92 92 + 93 93 + 94 94 + 95 95 + 96 96 + 97 97 + 98 98 + 99 99 + 100 100 + 101 101 + 102 102 + 103 103 + 104 104 + 105 105 + 106 106 + 107 107 + 108 108 + +---------------------------------------------------------------------------------------- + + + + KPOINTS: K-Points + +Automatic generation of k-mesh. + Grid dimensions read from file: + generate k-points for: 2 2 2 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.043948922 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 + 0.000000000 0.043948922 0.000000000 0.000000000 0.500000000 0.000000000 + 0.000000000 0.000000000 0.052058529 0.000000000 0.000000000 0.500000000 + + Length of vectors + 0.043948922 0.043948922 0.052058529 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.500000000 0.500000000 0.500000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + -0.250000 -0.250000 0.250000 2.000000 + 0.250000 -0.250000 0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.021974 0.021974 0.026029 2.000000 + -0.021974 0.021974 0.026029 2.000000 + -0.021974 -0.021974 0.026029 2.000000 + 0.021974 -0.021974 0.026029 2.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 8 k-points in 1st BZ + the following 8 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.250000 0.250000 0.250000 0.12500000 1 t-inv F + -0.250000 0.250000 0.250000 0.12500000 2 t-inv F + -0.250000 -0.250000 0.250000 0.12500000 3 t-inv F + 0.250000 -0.250000 0.250000 0.12500000 4 t-inv F + -0.250000 -0.250000 -0.250000 0.12500000 1 t-inv T + 0.250000 -0.250000 -0.250000 0.12500000 2 t-inv T + 0.250000 0.250000 -0.250000 0.12500000 3 t-inv T + -0.250000 0.250000 -0.250000 0.12500000 4 t-inv T + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 476 + number of dos NEDOS = 301 number of ions NIONS = 108 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 150528 + max r-space proj IRMAX = 1791 max aug-charges IRDMAX= 4900 + dimension x,y,z NGX = 56 NGY = 56 NGZ = 48 + dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 96 + support grid NGXF= 112 NGYF= 112 NGZF= 96 + ions per type = 36 72 + NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.31 a.u. + NGXF,Y,Z is equivalent to a cutoff of 16.37, 16.37, 16.62 a.u. + + SYSTEM = unknown system + POSCAR = Ti4 O8 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.55 18.55 15.66*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 80; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00050 -0.00050 + Ionic relaxation + EDIFFG = 0.1E-05 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.296E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 47.88 16.00 + Ionic Valenz + ZVAL = 10.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 792.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.53E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 11.51 77.68 + Fermi-wavevector in a.u.,A,eV,Ry = 1.408670 2.662001 26.998745 1.984352 + Thomas-Fermi vector in A = 2.530804 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= T determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + PEAD related settings: + LPEAD = T switch on PEAD + IPEAD = 4 finite difference order for dpsi/dk + LCALCPOL = F calculate macroscopic polarization + LCALCEPS = F calculate dielectric tensor + EFIELD_PEAD= 0.0000 0.0000 0.0000 + SKIP_EDOTP = F + LRPA = F + SKIP_SCF = F + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 80 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of 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plane-waves: 22590 + maximum index in each direction: + IXMAX= 18 IYMAX= 18 IZMAX= 15 + IXMIN= -18 IYMIN= -18 IZMIN= -15 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 266724. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19555. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + INWAV: cpu time 0.0000: real time 0.0003 + Broyden mixing: mesh for mixing (old mesh) + NGX = 37 NGY = 37 NGZ = 31 + (NGX =112 NGY =112 NGZ = 96) + gives a total of 42439 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 792.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1743 + Maximum index for augmentation-charges 1189 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.165 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0034: real time 0.0035 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.2361: real time 0.2400 + SETDIJ: cpu time 0.0141: real time 0.0152 + EDDAV: cpu time 16.3460: real time 16.5092 + DOS: cpu time 0.0033: real time 0.0037 + -------------------------------------------- + LOOP: cpu time 16.5996: real time 16.7682 + + eigenvalue-minimisations : 3824 + total energy-change (2. order) : 0.1156042E+05 (-0.3305836E+05) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18845.50372269 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405853 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.13859878 + eigenvalues EBANDS = 3588.64703905 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 11560.41508849 eV + + energy without entropy = 11560.55368728 energy(sigma->0) = 11560.48438788 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 16.2894: real time 16.4010 + DOS: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 16.2902: real time 16.4019 + + eigenvalue-minimisations : 3808 + total energy-change (2. order) :-0.9987381E+04 (-0.9557222E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18845.50372269 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405853 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.29819175 + eigenvalues EBANDS = -6398.57452258 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 1573.03393390 eV + + energy without entropy = 1573.33212565 energy(sigma->0) = 1573.18302978 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 18.3726: real time 18.5053 + DOS: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 18.3733: real time 18.5059 + + eigenvalue-minimisations : 4424 + total energy-change (2. order) :-0.2642518E+04 (-0.2569758E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18845.50372269 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405853 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9041.39058907 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1069.48394084 eV + + energy without entropy = -1069.48394084 energy(sigma->0) = -1069.48394084 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 20.9603: real time 21.1016 + DOS: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 20.9609: real time 21.1023 + + eigenvalue-minimisations : 5072 + total energy-change (2. order) :-0.2038539E+03 (-0.2028655E+03) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18845.50372269 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405853 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9245.24446290 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1273.33781467 eV + + energy without entropy = -1273.33781467 energy(sigma->0) = -1273.33781467 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 20.5083: real time 20.6460 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2384: real time 0.2412 + MIXING: cpu time 0.0151: real time 0.0153 + -------------------------------------------- + LOOP: cpu time 20.7625: real time 20.9030 + + eigenvalue-minimisations : 4976 + total energy-change (2. order) :-0.4886319E+01 (-0.4877243E+01) + number of electron 792.0003053 magnetization + augmentation part 202.2549178 magnetization + + Broyden mixing: + rms(total) = 0.17276E+02 rms(broyden)= 0.17274E+02 + rms(prec ) = 0.19209E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18845.50372269 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405853 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9250.13078165 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1278.22413343 eV + + energy without entropy = -1278.22413343 energy(sigma->0) = -1278.22413343 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.2277: real time 0.2295 + SETDIJ: cpu time 0.0183: real time 0.0185 + EDDAV: cpu time 20.3108: real time 20.4520 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 0.2396: real time 0.2440 + MIXING: cpu time 0.0143: real time 0.0187 + -------------------------------------------- + LOOP: cpu time 20.8116: real time 20.9637 + + eigenvalue-minimisations : 4976 + total energy-change (2. order) : 0.3023421E+03 (-0.1973335E+03) + number of electron 792.0002456 magnetization + augmentation part 214.1534924 magnetization + + Broyden mixing: + rms(total) = 0.53241E+01 rms(broyden)= 0.53192E+01 + rms(prec ) = 0.58507E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9665 + 0.9665 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -19070.63987489 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3337.95215850 + PAW double counting = 68291.95282753 -68524.26369776 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8648.07928443 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -975.88204929 eV + + energy without entropy = -975.88204929 energy(sigma->0) = -975.88204929 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.2223: real time 0.2240 + SETDIJ: cpu time 0.0175: real time 0.0176 + EDDAV: cpu time 21.6054: real time 21.7523 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.2377: real time 0.2401 + MIXING: cpu time 0.0143: real time 0.0144 + -------------------------------------------- + LOOP: cpu time 22.0980: real time 22.2492 + + eigenvalue-minimisations : 5328 + total energy-change (2. order) : 0.4130770E+01 (-0.2877313E+02) + number of electron 792.0002649 magnetization + augmentation part 207.3357913 magnetization + + Broyden mixing: + rms(total) = 0.46129E+01 rms(broyden)= 0.46127E+01 + rms(prec ) = 0.48060E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8415 + 0.7375 2.9454 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18915.24482031 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3318.80957129 + PAW double counting = 75325.50410836 -75568.78718409 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8769.22877654 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -971.75127953 eV + + energy without entropy = -971.75127953 energy(sigma->0) = -971.75127953 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.2264: real time 0.2283 + SETDIJ: cpu time 0.0166: real time 0.0166 + EDDAV: cpu time 20.4366: real time 20.5720 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.2391: real time 0.2415 + MIXING: cpu time 0.0144: real time 0.0146 + -------------------------------------------- + LOOP: cpu time 20.9338: real time 21.0739 + + eigenvalue-minimisations : 5008 + total energy-change (2. order) : 0.3566710E-01 (-0.1096024E+02) + number of electron 792.0002583 magnetization + augmentation part 215.5437043 magnetization + + Broyden mixing: + rms(total) = 0.33464E+01 rms(broyden)= 0.33462E+01 + rms(prec ) = 0.36432E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2328 + 2.1654 0.9323 0.6006 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18538.72108854 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3304.04744577 + PAW double counting = 93947.07983108 -94262.39704638 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9058.92057612 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -971.71561243 eV + + energy without entropy = -971.71561243 energy(sigma->0) = -971.71561243 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.2288: real time 0.2311 + SETDIJ: cpu time 0.0105: real time 0.0106 + EDDAV: cpu time 20.8258: real time 20.9674 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.2393: real time 0.2420 + MIXING: cpu time 0.0154: real time 0.0155 + -------------------------------------------- + LOOP: cpu time 21.3206: real time 21.4673 + + eigenvalue-minimisations : 5120 + total energy-change (2. order) : 0.5470799E+01 (-0.3429121E+01) + number of electron 792.0002631 magnetization + augmentation part 211.4731814 magnetization + + Broyden mixing: + rms(total) = 0.26477E+00 rms(broyden)= 0.26404E+00 + rms(prec ) = 0.29177E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1225 + 2.1749 0.8343 0.8343 0.6463 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18683.02159630 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3308.94125784 + PAW double counting = 88687.50336022 -88983.71659128 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8933.14706535 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.24481310 eV + + energy without entropy = -966.24481310 energy(sigma->0) = -966.24481310 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.2312: real time 0.2334 + SETDIJ: cpu time 0.0092: real time 0.0093 + EDDAV: cpu time 21.2428: real time 21.3895 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.2382: real time 0.2407 + MIXING: cpu time 0.0150: real time 0.0152 + -------------------------------------------- + LOOP: cpu time 21.7372: real time 21.8887 + + eigenvalue-minimisations : 5248 + total energy-change (2. order) :-0.3557104E-01 (-0.8354994E-01) + number of electron 792.0002625 magnetization + augmentation part 211.5150710 magnetization + + Broyden mixing: + rms(total) = 0.20992E+00 rms(broyden)= 0.20986E+00 + rms(prec ) = 0.22667E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2857 + 2.4565 1.7288 1.0642 0.6531 0.5261 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18705.04304537 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3310.53862428 + PAW double counting = 88879.29084499 -89177.80173531 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8910.46089448 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28038414 eV + + energy without entropy = -966.28038414 energy(sigma->0) = -966.28038414 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.2260: real time 0.2281 + SETDIJ: cpu time 0.0152: real time 0.0153 + EDDAV: cpu time 18.6513: real time 18.7781 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 0.2401: real time 0.2413 + MIXING: cpu time 0.0165: real time 0.0166 + -------------------------------------------- + LOOP: cpu time 19.1499: real time 19.2803 + + eigenvalue-minimisations : 4480 + total energy-change (2. order) :-0.6175372E-01 (-0.4634382E-01) + number of electron 792.0002616 magnetization + augmentation part 211.4961072 magnetization + + Broyden mixing: + rms(total) = 0.21596E+00 rms(broyden)= 0.21593E+00 + rms(prec ) = 0.26055E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2642 + 2.5277 1.8353 1.0208 1.0208 0.5903 0.5903 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18745.85084919 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3313.38842701 + PAW double counting = 89291.47427723 -89594.07829989 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8868.47151478 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.34213786 eV + + energy without entropy = -966.34213786 energy(sigma->0) = -966.34213786 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.2101: real time 0.2122 + SETDIJ: cpu time 0.0245: real time 0.0246 + EDDAV: cpu time 21.3661: real time 21.5069 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 0.2361: real time 0.2373 + MIXING: cpu time 0.0168: real time 0.0170 + -------------------------------------------- + LOOP: cpu time 21.8546: real time 21.9989 + + eigenvalue-minimisations : 5264 + total energy-change (2. order) : 0.5477838E-01 (-0.5112164E-01) + number of electron 792.0002625 magnetization + augmentation part 211.1873627 magnetization + + Broyden mixing: + rms(total) = 0.57276E-01 rms(broyden)= 0.57161E-01 + rms(prec ) = 0.66813E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2356 + 2.5893 1.5500 1.5500 0.9867 0.8097 0.5819 0.5819 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18742.54808131 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.71949402 + PAW double counting = 89327.83212670 -89629.62069757 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.86602308 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28735948 eV + + energy without entropy = -966.28735948 energy(sigma->0) = -966.28735948 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.2213: real time 0.2234 + SETDIJ: cpu time 0.0197: real time 0.0197 + EDDAV: cpu time 21.5125: real time 21.6547 + DOS: cpu time 0.0039: real time 0.0039 + CHARGE: cpu time 0.2387: real time 0.2400 + MIXING: cpu time 0.0166: real time 0.0167 + -------------------------------------------- + LOOP: cpu time 22.0127: real time 22.1584 + + eigenvalue-minimisations : 5296 + total energy-change (2. order) : 0.1275579E-02 (-0.2111935E-02) + number of electron 792.0002624 magnetization + augmentation part 211.2414874 magnetization + + Broyden mixing: + rms(total) = 0.21191E-01 rms(broyden)= 0.21181E-01 + rms(prec ) = 0.25287E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1967 + 2.6030 1.7181 1.7181 0.9483 0.7137 0.7137 0.6099 0.5485 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18742.58694062 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.77240042 + PAW double counting = 89367.35674690 -89669.16551439 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.85859797 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28608391 eV + + energy without entropy = -966.28608391 energy(sigma->0) = -966.28608391 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.2224: real time 0.2246 + SETDIJ: cpu time 0.0161: real time 0.0162 + EDDAV: cpu time 21.7103: real time 21.8539 + DOS: cpu time 0.0035: real time 0.0035 + CHARGE: cpu time 0.2343: real time 0.2355 + MIXING: cpu time 0.0176: real time 0.0178 + -------------------------------------------- + LOOP: cpu time 22.2041: real time 22.3515 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) : 0.1939236E-03 (-0.1343367E-03) + number of electron 792.0002623 magnetization + augmentation part 211.2475490 magnetization + + Broyden mixing: + rms(total) = 0.11898E-01 rms(broyden)= 0.11897E-01 + rms(prec ) = 0.13970E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2370 + 2.5610 1.8550 1.8550 1.0746 0.9945 0.9945 0.5730 0.5730 0.6524 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18743.63625182 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.84084591 + PAW double counting = 89359.95578081 -89661.67568591 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8870.96640074 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28588998 eV + + energy without entropy = -966.28588998 energy(sigma->0) = -966.28588998 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.2208: real time 0.2228 + SETDIJ: cpu time 0.0191: real time 0.0192 + EDDAV: cpu time 21.5522: real time 21.6920 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 0.2383: real time 0.2404 + MIXING: cpu time 0.0191: real time 0.0193 + -------------------------------------------- + LOOP: cpu time 22.0504: real time 22.1946 + + eigenvalue-minimisations : 5312 + total energy-change (2. order) :-0.1341273E-03 (-0.9647525E-04) + number of electron 792.0002623 magnetization + augmentation part 211.2389834 magnetization + + Broyden mixing: + rms(total) = 0.10462E-01 rms(broyden)= 0.10459E-01 + rms(prec ) = 0.12570E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2348 + 2.6949 2.1577 2.1577 0.9072 0.9072 0.9058 0.9058 0.5848 0.5848 0.5421 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18744.85685743 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.89664304 + PAW double counting = 89338.51362922 -89640.03795332 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.99730738 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28602411 eV + + energy without entropy = -966.28602411 energy(sigma->0) = -966.28602411 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.2274: real time 0.2293 + SETDIJ: cpu time 0.0147: real time 0.0149 + EDDAV: cpu time 19.9644: real time 20.1019 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2320: real time 0.2331 + MIXING: cpu time 0.0154: real time 0.0155 + -------------------------------------------- + LOOP: cpu time 20.4545: real time 20.5952 + + eigenvalue-minimisations : 5256 + total energy-change (2. order) : 0.5962976E-04 (-0.1348375E-03) + number of electron 792.0002623 magnetization + augmentation part 211.2558851 magnetization + + Broyden mixing: + rms(total) = 0.52097E-02 rms(broyden)= 0.52061E-02 + rms(prec ) = 0.59279E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2096 + 2.7379 2.4385 1.9083 0.8526 0.8526 0.9607 0.9607 0.8611 0.5823 0.5823 + 0.5691 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992672 + -Hartree energ DENC = -18745.42903326 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.94376338 + PAW double counting = 89339.88186803 -89641.36640581 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.51197858 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28596448 eV + + energy without entropy = -966.28596448 energy(sigma->0) = -966.28596448 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.2001: real time 0.2019 + SETDIJ: cpu time 0.0092: real time 0.0113 + EDDAV: cpu time 18.3144: real time 18.4457 + DOS: cpu time 0.0006: real 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-0.004122 + 5.68842 5.68842 2.80551 -0.813921 -0.000002 0.164690 + 5.68842 9.48070 2.80551 -0.079183 -0.009974 -0.004114 + 9.48070 1.89614 2.80551 0.033225 -0.002939 -0.012491 + 9.48070 5.68842 2.80551 0.289060 0.000003 -0.186716 + 9.48070 9.48070 2.80551 0.033224 0.002937 -0.012501 + ----------------------------------------------------------------------------------- + total drift: -0.004145 0.000008 0.000169 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -966.28595258 eV + + energy without entropy= -966.28595258 energy(sigma->0) = -966.28595258 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.2165: real time 0.2179 + + +-------------------------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| Linear response in principle supports LREAL = Auto (or | +| LREAL=.TRUE.). However, in some cases we have found that the | +| real-space projection is not sufficiently accurate. | +| I strongly recommend that you switch it off by setting | +| LREAL=.FALSE. | +| | + ----------------------------------------------------------------------------- + + Linear response reoptimize wavefunctions + Linear response to external field (no local field effect), progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.5060: real time 0.5098 + HAMIL1: cpu time 6.7952: real time 16.6642 + LRDIAG: cpu time 1.7492: real time 2.2349 + LRDIIS: cpu time 5.3690: real time 5.4008 + LRDIAG: cpu time 1.5810: real time 1.5907 + -------------------------------------------- + LOOP: cpu time 16.3169: real time 26.7189 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.96744249 + --------------------------------------------------- + free energy TOTEN = -16.96744249 eV + + energy without entropy = -16.96744249 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.5855: real time 0.5892 + HAMIL1: cpu time 2.8709: real time 2.8880 + LRDIAG: cpu time 1.6905: real time 1.7008 + LRDIIS: cpu time 4.3702: real time 4.3951 + LRDIAG: cpu time 1.6589: real time 1.6684 + -------------------------------------------- + LOOP: cpu time 11.2237: real time 11.2899 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.56211844 + --------------------------------------------------- + free energy TOTEN = -20.56211844 eV + + energy without entropy = -20.56211844 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4815: real time 0.4849 + HAMIL1: cpu time 2.8817: real time 2.8987 + LRDIAG: cpu time 1.6877: real time 1.6978 + LRDIIS: cpu time 4.6248: real time 4.6514 + LRDIAG: cpu time 1.6841: real time 1.6938 + -------------------------------------------- + LOOP: cpu time 11.3647: real time 11.4317 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.95988932 + --------------------------------------------------- + free energy TOTEN = -20.95988932 eV + + energy without entropy = -20.95988932 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4850: real time 0.4883 + HAMIL1: cpu time 2.8766: real time 2.8935 + LRDIAG: cpu time 1.7058: real time 1.7155 + LRDIIS: cpu time 5.5446: real time 5.5759 + LRDIAG: cpu time 1.6606: real time 1.6699 + -------------------------------------------- + LOOP: cpu time 12.3037: real time 12.3748 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97741401 + --------------------------------------------------- + free energy TOTEN = -20.97741401 eV + + energy without entropy = -20.97741401 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4809: real time 0.4842 + HAMIL1: cpu time 2.8656: real time 2.8820 + LRDIAG: cpu time 1.7122: real time 1.7222 + LRDIIS: cpu time 5.5582: real time 5.5895 + LRDIAG: cpu time 1.6730: real time 1.6823 + -------------------------------------------- + LOOP: cpu time 12.2991: real time 12.3697 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97967195 + --------------------------------------------------- + free energy TOTEN = -20.97967195 eV + + energy without entropy = -20.97967195 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4821: real time 0.4856 + HAMIL1: cpu time 2.8621: real time 2.8785 + LRDIAG: cpu time 1.7053: real time 1.7151 + LRDIIS: cpu time 5.7604: real time 5.7939 + LRDIAG: cpu time 1.6739: real time 1.6841 + -------------------------------------------- + LOOP: cpu time 12.4957: real time 12.5697 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97984365 + --------------------------------------------------- + free energy TOTEN = -20.97984365 eV + + energy without entropy = -20.97984365 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4787: real time 0.4822 + HAMIL1: cpu time 2.8805: real time 2.8986 + LRDIAG: cpu time 1.7052: real time 1.7157 + LRDIIS: cpu time 5.7428: real time 5.7748 + LRDIAG: cpu time 1.6762: real time 1.6853 + -------------------------------------------- + LOOP: cpu time 12.4971: real time 12.5708 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97985199 + --------------------------------------------------- + free energy TOTEN = -20.97985199 eV + + energy without entropy = -20.97985199 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4849: real time 0.4883 + HAMIL1: cpu time 2.8717: real time 2.8879 + LRDIAG: cpu time 1.7061: real time 1.7162 + LRDIIS: cpu time 6.1742: real time 6.2086 + LRDIAG: cpu time 1.6674: real time 1.6765 + -------------------------------------------- + LOOP: cpu time 12.9238: real time 12.9973 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97985313 + --------------------------------------------------- + free energy TOTEN = -20.97985313 eV + + energy without entropy = -20.97985313 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4840: real time 0.4873 + HAMIL1: cpu time 2.8992: real time 2.9155 + LRDIAG: cpu time 1.7011: real time 1.7111 + LRDIIS: cpu time 6.9400: real time 6.9786 + LRDIAG: cpu time 1.6687: real time 1.6778 + -------------------------------------------- + LOOP: cpu time 13.7102: real time 13.7881 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97985339 + --------------------------------------------------- + free energy TOTEN = -20.97985339 eV + + energy without entropy = -20.97985339 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4811: real time 0.4844 + HAMIL1: cpu time 2.8784: real time 2.8945 + LRDIAG: cpu time 1.7077: real time 1.7176 + LRDIIS: cpu time 7.2381: real time 7.2779 + LRDIAG: cpu time 1.6772: real time 1.6863 + -------------------------------------------- + LOOP: cpu time 13.9925: real time 14.0711 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97985343 + --------------------------------------------------- + free energy TOTEN = -20.97985343 eV + + energy without entropy = -20.97985343 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 41.960 -0.000 0.250 + dielectric tensor component 1 : 7.108 -0.000 0.036 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 1.0074: real time 1.1094 + HAMIL1: cpu time 4.8600: real time 4.9895 + LRDIAG: cpu time 1.7741: real time 2.0830 + LRDIIS: cpu time 5.3231: real time 5.3537 + LRDIAG: cpu time 1.6215: real time 1.6307 + -------------------------------------------- + LOOP: cpu time 14.8080: real time 15.3902 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.01664993 + --------------------------------------------------- + free energy TOTEN = -17.01664993 eV + + energy without entropy = -17.01664993 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4760: real time 0.4798 + HAMIL1: cpu time 2.8564: real time 2.8725 + LRDIAG: cpu time 1.7218: real time 1.7327 + LRDIIS: cpu time 4.3045: real time 4.3293 + LRDIAG: cpu time 1.6916: real time 1.7019 + -------------------------------------------- + LOOP: cpu time 11.0665: real time 11.1328 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.58976292 + --------------------------------------------------- + free energy TOTEN = -20.58976292 eV + + energy without entropy = -20.58976292 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4778: real time 0.4809 + HAMIL1: cpu time 2.8736: real time 2.8907 + LRDIAG: cpu time 1.7054: real time 1.7203 + LRDIIS: cpu time 4.6321: real time 4.6588 + LRDIAG: cpu time 1.6834: real time 1.6929 + -------------------------------------------- + LOOP: cpu time 11.3728: real time 11.4446 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97076220 + --------------------------------------------------- + free energy TOTEN = -20.97076220 eV + + energy without entropy = -20.97076220 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4751: real time 0.4784 + HAMIL1: cpu time 2.7931: real time 2.8101 + LRDIAG: cpu time 1.5719: real time 1.5966 + LRDIIS: cpu time 4.7249: real time 4.7511 + LRDIAG: cpu time 1.5525: real time 1.5616 + -------------------------------------------- + LOOP: cpu time 11.1216: real time 11.2023 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98863603 + --------------------------------------------------- + free energy TOTEN = -20.98863603 eV + + energy without entropy = -20.98863603 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4325: real time 0.4351 + HAMIL1: cpu time 2.4861: real time 2.5001 + LRDIAG: cpu time 1.5685: real time 1.5766 + LRDIIS: cpu time 5.1039: real time 5.1333 + LRDIAG: cpu time 1.7269: real time 1.7357 + -------------------------------------------- + LOOP: cpu time 11.3185: real time 11.3816 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99092082 + --------------------------------------------------- + free energy TOTEN = -20.99092082 eV + + energy without entropy = -20.99092082 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4559: real time 0.4587 + HAMIL1: cpu time 2.5561: real time 2.5712 + LRDIAG: cpu time 1.6841: real time 1.6942 + LRDIIS: cpu time 5.1889: real time 5.2173 + LRDIAG: cpu time 1.6278: real time 1.6372 + -------------------------------------------- + LOOP: cpu time 11.5137: real time 11.5802 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99108791 + --------------------------------------------------- + free energy TOTEN = -20.99108791 eV + + energy without entropy = -20.99108791 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4596: real time 0.4625 + HAMIL1: cpu time 2.5319: real time 2.5459 + LRDIAG: cpu time 1.6628: real time 1.6721 + LRDIIS: cpu time 5.1214: real time 5.1498 + LRDIAG: cpu time 1.6437: real time 1.6527 + -------------------------------------------- + LOOP: cpu time 11.4202: real time 11.4843 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99109530 + --------------------------------------------------- + free energy TOTEN = -20.99109530 eV + + energy without entropy = -20.99109530 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4522: real time 0.4549 + HAMIL1: cpu time 2.5767: real time 2.5911 + LRDIAG: cpu time 1.6850: real time 1.6948 + LRDIIS: cpu time 5.0002: real time 5.0298 + LRDIAG: cpu time 1.5186: real time 1.5276 + -------------------------------------------- + LOOP: cpu time 11.2648: real time 11.3310 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99109625 + --------------------------------------------------- + free energy TOTEN = -20.99109625 eV + + energy without entropy = -20.99109625 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4150: real time 0.4173 + HAMIL1: cpu time 2.2416: real time 2.2548 + LRDIAG: cpu time 1.5480: real time 1.5568 + LRDIIS: cpu time 5.9237: real time 5.9579 + LRDIAG: cpu time 1.4928: real time 1.5008 + -------------------------------------------- + LOOP: cpu time 11.7249: real time 11.7922 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99109647 + --------------------------------------------------- + free energy TOTEN = -20.99109647 eV + + energy without entropy = -20.99109647 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4353: real time 0.4379 + HAMIL1: cpu time 2.4367: real time 2.4512 + LRDIAG: cpu time 1.5296: real time 1.5379 + LRDIIS: cpu time 6.1764: real time 6.2125 + LRDIAG: cpu time 1.5917: real time 1.6003 + -------------------------------------------- + LOOP: cpu time 12.1701: real time 12.2404 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99109651 + --------------------------------------------------- + free energy TOTEN = -20.99109651 eV + + energy without entropy = -20.99109651 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : -0.000 41.982 -0.000 + dielectric tensor component 2 : -0.000 7.111 -0.000 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.9080: real time 0.9552 + HAMIL1: cpu time 3.8599: real time 3.9505 + LRDIAG: cpu time 1.6651: real time 1.6803 + LRDIIS: cpu time 4.5474: real time 4.5755 + LRDIAG: cpu time 1.6147: real time 1.6241 + -------------------------------------------- + LOOP: cpu time 12.6103: real time 12.8017 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.48439860 + --------------------------------------------------- + free energy TOTEN = -16.48439860 eV + + energy without entropy = -16.48439860 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4274: real time 0.4300 + HAMIL1: cpu time 2.4636: real time 2.4780 + LRDIAG: cpu time 1.6397: real time 1.6498 + LRDIIS: cpu time 3.6998: real time 3.7220 + LRDIAG: cpu time 1.6155: real time 1.6250 + -------------------------------------------- + LOOP: cpu time 9.8528: real time 9.9123 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.38685862 + --------------------------------------------------- + free energy TOTEN = -19.38685862 eV + + energy without entropy = -19.38685862 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4342: real time 0.4370 + HAMIL1: cpu time 2.4318: real time 2.4466 + LRDIAG: cpu time 1.6762: real time 1.6859 + LRDIIS: cpu time 3.9572: real time 3.9808 + LRDIAG: cpu time 1.6011: real time 1.6101 + -------------------------------------------- + LOOP: cpu time 10.1159: real time 10.1766 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.58443802 + --------------------------------------------------- + free energy TOTEN = -19.58443802 eV + + energy without entropy = -19.58443802 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4328: real time 0.4353 + HAMIL1: cpu time 2.4127: real time 2.4265 + LRDIAG: cpu time 1.6346: real time 1.6440 + LRDIIS: cpu time 4.7452: real time 4.7729 + LRDIAG: cpu time 1.5801: real time 1.5914 + -------------------------------------------- + LOOP: cpu time 10.8553: real time 10.9207 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59502433 + --------------------------------------------------- + free energy TOTEN = -19.59502433 eV + + energy without entropy = -19.59502433 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4465: real time 0.4494 + HAMIL1: cpu time 2.4122: real time 2.4265 + LRDIAG: cpu time 1.6687: real time 1.6782 + LRDIIS: cpu time 4.7771: real time 4.8048 + LRDIAG: cpu time 1.6160: real time 1.6252 + -------------------------------------------- + LOOP: cpu time 10.9213: real time 10.9853 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59592123 + --------------------------------------------------- + free energy TOTEN = -19.59592123 eV + + energy without entropy = -19.59592123 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4351: real time 0.4378 + HAMIL1: cpu time 2.4517: real time 2.4654 + LRDIAG: cpu time 1.6258: real time 1.6347 + LRDIIS: cpu time 4.8946: real time 4.9225 + LRDIAG: cpu time 1.5981: real time 1.6073 + -------------------------------------------- + LOOP: cpu time 11.0145: real time 11.0775 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59600754 + --------------------------------------------------- + free energy TOTEN = -19.59600754 eV + + energy without entropy = -19.59600754 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4434: real time 0.4461 + HAMIL1: cpu time 2.3806: real time 2.3936 + LRDIAG: cpu time 1.6280: real time 1.6374 + LRDIIS: cpu time 4.6605: real time 4.6883 + LRDIAG: cpu time 1.6375: real time 1.6470 + -------------------------------------------- + LOOP: cpu time 10.7584: real time 10.8214 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59601218 + --------------------------------------------------- + free energy TOTEN = -19.59601218 eV + + energy without entropy = -19.59601218 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4775: real time 0.4808 + HAMIL1: cpu time 2.8804: real time 2.8967 + LRDIAG: cpu time 1.7306: real time 1.7413 + LRDIIS: cpu time 5.9762: real time 6.0091 + LRDIAG: cpu time 1.6833: real time 1.6995 + -------------------------------------------- + LOOP: cpu time 12.7485: real time 12.8284 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59601274 + --------------------------------------------------- + free energy TOTEN = -19.59601274 eV + + energy without entropy = -19.59601274 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4788: real time 0.4820 + HAMIL1: cpu time 2.9017: real time 2.9188 + LRDIAG: cpu time 1.7276: real time 1.7381 + LRDIIS: cpu time 6.7749: real time 6.8129 + LRDIAG: cpu time 1.6455: real time 1.6620 + -------------------------------------------- + LOOP: cpu time 13.6196: real time 13.7056 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59601287 + --------------------------------------------------- + free energy TOTEN = -19.59601287 eV + + energy without entropy = -19.59601287 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4819: real time 0.4853 + HAMIL1: cpu time 2.8772: real time 2.8948 + LRDIAG: cpu time 1.7378: real time 1.7479 + LRDIIS: cpu time 7.0952: real time 7.1346 + LRDIAG: cpu time 1.6782: real time 1.6876 + -------------------------------------------- + LOOP: cpu time 13.9003: real time 13.9805 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59601289 + --------------------------------------------------- + free energy TOTEN = -19.59601289 eV + + energy without entropy = -19.59601289 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : 0.250 -0.000 39.192 + dielectric tensor component 3 : 0.036 -0.000 6.705 + + +-------------------------------------------------------------------------------------------------------- + + + + + HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) + ------------------------------------------------------ + 7.107709 -0.000010 0.036361 + -0.000009 7.110947 -0.000005 + 0.036362 -0.000005 6.704804 + ------------------------------------------------------ + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.7598: real time 0.7646 + HAMIL1: cpu time 3.3674: real time 3.5649 + LRDIAG: cpu time 1.7317: real time 1.7523 + LRDIIS: cpu time 5.3265: real time 5.3572 + LRDIAG: cpu time 1.7045: real time 1.7143 + -------------------------------------------- + LOOP: cpu time 12.8906: real time 13.1550 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.96744249 + --------------------------------------------------- + free energy TOTEN = -16.96744249 eV + + energy without entropy = -16.96744249 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.7192: real time 0.7231 + HAMIL1: cpu time 2.8450: real time 2.8619 + LRDIAG: cpu time 1.7388: real time 1.7495 + LRDIIS: cpu time 4.2749: real time 4.2993 + LRDIAG: cpu time 1.7101: real time 1.7202 + MIXING: cpu time 0.0146: real time 0.0149 + -------------------------------------------- + LOOP: cpu time 11.8771: real time 11.9473 + + Broyden mixing: + rms(total) = 0.65054E+00 rms(broyden)= 0.64932E+00 + rms(prec ) = 0.74806E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.56211844 + --------------------------------------------------- + free energy TOTEN = -20.56211844 eV + + energy without entropy = -20.56211844 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4728: real time 0.4759 + HAMIL1: cpu time 2.8370: real time 2.8537 + LRDIAG: cpu time 1.6878: real time 1.6992 + LRDIIS: cpu time 5.4070: real time 5.4387 + LRDIAG: cpu time 1.6664: real time 1.6757 + MIXING: cpu time 0.0137: real time 0.0138 + -------------------------------------------- + LOOP: cpu time 12.6925: real time 12.7690 + + Broyden mixing: + rms(total) = 0.37181E+00 rms(broyden)= 0.37170E+00 + rms(prec ) = 0.42302E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5828 + 1.5828 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.28184628 + -V(xc)+E(xc) XCENC = 0.33873627 + PAW double counting = 0.29780961 -0.32541665 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.34740290 + --------------------------------------------------- + free energy TOTEN = -20.31811995 eV + + energy without entropy = -20.31811995 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4740: real time 0.4770 + HAMIL1: cpu time 2.8685: real time 2.8861 + LRDIAG: cpu time 1.7184: real time 1.7455 + LRDIIS: cpu time 5.8025: real time 5.8361 + LRDIAG: cpu time 1.6817: real time 1.6911 + MIXING: cpu time 0.0134: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 13.1962: real time 13.2911 + + Broyden mixing: + rms(total) = 0.14874E+00 rms(broyden)= 0.14873E+00 + rms(prec ) = 0.16738E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4603 + 0.7769 2.1437 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.92384061 + -V(xc)+E(xc) XCENC = 1.24617669 + PAW double counting = 0.81051697 -0.85415738 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05458918 + --------------------------------------------------- + free energy TOTEN = -19.77589351 eV + + energy without entropy = -19.77589351 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4784: real time 0.4815 + HAMIL1: cpu time 2.8765: real time 2.8941 + LRDIAG: cpu time 1.7324: real time 1.7420 + LRDIIS: cpu time 6.7195: real time 6.7586 + LRDIAG: cpu time 1.6393: real time 1.6481 + MIXING: cpu time 0.0153: real time 0.0154 + -------------------------------------------- + LOOP: cpu time 14.0716: real time 14.1541 + + Broyden mixing: + rms(total) = 0.55193E-01 rms(broyden)= 0.55186E-01 + rms(prec ) = 0.60313E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5051 + 2.4466 1.2882 0.7805 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.30695515 + -V(xc)+E(xc) XCENC = 1.83462336 + PAW double counting = 1.04200555 -1.08777782 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00201592 + --------------------------------------------------- + free energy TOTEN = -19.52011998 eV + + energy without entropy = -19.52011998 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4810: real time 0.4843 + HAMIL1: cpu time 2.8779: real time 2.8953 + LRDIAG: cpu time 1.6228: real time 1.6315 + LRDIIS: cpu time 6.8098: real time 6.8475 + LRDIAG: cpu time 1.6846: real time 1.6942 + MIXING: cpu time 0.0148: real time 0.0149 + -------------------------------------------- + LOOP: cpu time 14.1085: real time 14.1895 + + Broyden mixing: + rms(total) = 0.20850E-01 rms(broyden)= 0.20845E-01 + rms(prec ) = 0.22987E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4915 + 2.6029 1.6831 0.8975 0.7824 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41678583 + -V(xc)+E(xc) XCENC = 2.05964682 + PAW double counting = 1.13317859 -1.17571222 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.02491208 + --------------------------------------------------- + free energy TOTEN = -19.42458471 eV + + energy without entropy = -19.42458471 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4812: real time 0.4845 + HAMIL1: cpu time 2.8988: real time 2.9157 + LRDIAG: cpu time 1.7204: real time 1.7301 + LRDIIS: cpu time 6.6457: real time 6.6826 + LRDIAG: cpu time 1.6496: real time 1.6587 + MIXING: cpu time 0.0148: real time 0.0149 + -------------------------------------------- + LOOP: cpu time 14.0319: real time 14.1119 + + Broyden mixing: + rms(total) = 0.78200E-02 rms(broyden)= 0.78182E-02 + rms(prec ) = 0.84415E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4300 + 2.6238 1.8080 1.1554 0.7814 0.7814 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43375287 + -V(xc)+E(xc) XCENC = 2.12123635 + PAW double counting = 1.14598619 -1.18702021 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.04576199 + --------------------------------------------------- + free energy TOTEN = -19.39931253 eV + + energy without entropy = -19.39931253 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4762: real time 0.4793 + HAMIL1: cpu time 2.8914: real time 2.9096 + LRDIAG: cpu time 1.7180: real time 1.7277 + LRDIIS: cpu time 7.1752: real time 7.2155 + LRDIAG: cpu time 1.6587: real time 1.6725 + MIXING: cpu time 0.0157: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 14.5458: real time 14.6351 + + Broyden mixing: + rms(total) = 0.36980E-02 rms(broyden)= 0.36972E-02 + rms(prec ) = 0.40204E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4059 + 2.6157 2.0053 1.3787 0.8501 0.8501 0.7353 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43579001 + -V(xc)+E(xc) XCENC = 2.13480101 + PAW double counting = 1.14682805 -1.18778992 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05255415 + --------------------------------------------------- + free energy TOTEN = -19.39450502 eV + + energy without entropy = -19.39450502 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4767: real time 0.4805 + HAMIL1: cpu time 2.8661: real time 2.8839 + LRDIAG: cpu time 1.7022: real time 1.7118 + LRDIIS: cpu time 8.5256: real time 8.5734 + LRDIAG: cpu time 1.6580: real time 1.6670 + MIXING: cpu time 0.0164: real time 0.0165 + -------------------------------------------- + LOOP: cpu time 15.8544: real time 15.9465 + + Broyden mixing: + rms(total) = 0.14159E-02 rms(broyden)= 0.14153E-02 + rms(prec ) = 0.15480E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3871 + 2.5870 2.2557 1.5225 0.9994 0.7627 0.7912 0.7912 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43586989 + -V(xc)+E(xc) XCENC = 2.13916570 + PAW double counting = 1.14650614 -1.18744140 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05528132 + --------------------------------------------------- + free energy TOTEN = -19.39292078 eV + + energy without entropy = -19.39292078 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4772: real time 0.4807 + HAMIL1: cpu time 2.8855: real time 2.9028 + LRDIAG: cpu time 1.7222: real time 1.7323 + LRDIIS: cpu time 8.5880: real time 8.6355 + LRDIAG: cpu time 1.6694: real time 1.6786 + MIXING: cpu time 0.0171: real time 0.0172 + -------------------------------------------- + LOOP: cpu time 16.0018: real time 16.0936 + + Broyden mixing: + rms(total) = 0.63127E-03 rms(broyden)= 0.63120E-03 + rms(prec ) = 0.69889E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4051 + 2.6388 2.3969 1.6905 1.2461 0.8238 0.8238 0.7295 0.8909 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43604827 + -V(xc)+E(xc) XCENC = 2.14128975 + PAW double counting = 1.14590767 -1.18682166 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05661630 + --------------------------------------------------- + free energy TOTEN = -19.39228881 eV + + energy without entropy = -19.39228881 + + +----------------------------------------- Iteration 1( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4761: real time 0.4794 + HAMIL1: cpu time 2.8773: real time 2.8941 + LRDIAG: cpu time 1.7134: real time 1.7231 + LRDIIS: cpu time 7.5425: real time 7.5828 + LRDIAG: cpu time 1.5655: real time 1.5736 + MIXING: cpu time 0.0164: real time 0.0165 + -------------------------------------------- + LOOP: cpu time 14.7751: real time 14.8571 + + Broyden mixing: + rms(total) = 0.25735E-03 rms(broyden)= 0.25728E-03 + rms(prec ) = 0.28388E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3943 + 2.7831 2.4366 1.8701 1.3492 0.9797 0.8325 0.8325 0.7507 0.7144 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43667842 + -V(xc)+E(xc) XCENC = 2.14315686 + PAW double counting = 1.14569204 -1.18658810 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05733358 + --------------------------------------------------- + free energy TOTEN = -19.39175120 eV + + energy without entropy = -19.39175120 + + +----------------------------------------- Iteration 1( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4630: real time 0.4659 + HAMIL1: cpu time 2.5573: real time 2.5725 + LRDIAG: cpu time 1.6747: real time 1.6839 + LRDIIS: cpu time 8.0118: real time 8.0544 + LRDIAG: cpu time 1.5624: real time 1.5704 + MIXING: cpu time 0.0141: real time 0.0142 + -------------------------------------------- + LOOP: cpu time 14.9272: real time 15.0093 + + Broyden mixing: + rms(total) = 0.71388E-04 rms(broyden)= 0.71371E-04 + rms(prec ) = 0.78846E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3630 + 2.8148 2.3821 1.9582 1.4002 0.9918 0.9918 0.8227 0.8227 0.7649 0.6807 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43704158 + -V(xc)+E(xc) XCENC = 2.14401610 + PAW double counting = 1.14567647 -1.18656783 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05748309 + --------------------------------------------------- + free energy TOTEN = -19.39139993 eV + + energy without entropy = -19.39139993 + + +----------------------------------------- Iteration 1( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.5944: real time 0.5975 + HAMIL1: cpu time 2.7478: real time 2.7639 + LRDIAG: cpu time 1.6310: real time 1.6399 + LRDIIS: cpu time 7.9786: real time 8.0225 + LRDIAG: cpu time 1.6463: real time 1.6552 + MIXING: cpu time 0.0178: real time 0.0180 + -------------------------------------------- + LOOP: cpu time 15.2141: real time 15.2989 + + Broyden mixing: + rms(total) = 0.38014E-04 rms(broyden)= 0.37998E-04 + rms(prec ) = 0.42922E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3711 + 2.8559 2.3544 2.1202 1.5398 1.4177 0.9439 0.8332 0.8332 0.7507 0.7507 + 0.6826 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43711343 + -V(xc)+E(xc) XCENC = 2.14415251 + PAW double counting = 1.14571676 -1.18660759 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05744282 + --------------------------------------------------- + free energy TOTEN = -19.39129457 eV + + energy without entropy = -19.39129457 + + +----------------------------------------- Iteration 1( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4490: real time 0.4518 + HAMIL1: cpu time 2.5723: real time 2.5874 + LRDIAG: cpu time 1.6514: real time 1.6608 + LRDIIS: cpu time 7.5598: real time 7.6034 + LRDIAG: cpu time 1.5721: real time 1.5804 + MIXING: cpu time 0.0153: real time 0.0154 + -------------------------------------------- + LOOP: cpu time 14.3475: real time 14.4304 + + Broyden mixing: + rms(total) = 0.21374E-04 rms(broyden)= 0.21367E-04 + rms(prec ) = 0.23724E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3697 + 2.8830 2.3680 2.3680 1.8130 1.4062 0.9283 0.9283 0.8355 0.8355 0.7350 + 0.7350 0.6006 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714447 + -V(xc)+E(xc) XCENC = 2.14423689 + PAW double counting = 1.14571906 -1.18660996 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05747889 + --------------------------------------------------- + free energy TOTEN = -19.39127738 eV + + energy without entropy = -19.39127738 + + +----------------------------------------- Iteration 1( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4166: real time 0.4190 + HAMIL1: cpu time 2.2493: real time 2.2625 + LRDIAG: cpu time 1.5826: real time 1.5916 + LRDIIS: cpu time 7.6868: real time 7.7319 + LRDIAG: cpu time 1.6055: real time 1.6144 + MIXING: cpu time 0.0169: real time 0.0170 + -------------------------------------------- + LOOP: cpu time 14.1056: real time 14.1881 + + Broyden mixing: + rms(total) = 0.93299E-05 rms(broyden)= 0.93194E-05 + rms(prec ) = 0.10735E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3241 + 2.8896 2.4724 2.2621 1.8783 1.4049 1.0374 0.9447 0.8328 0.8328 0.7377 + 0.7377 0.6694 0.5138 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714707 + -V(xc)+E(xc) XCENC = 2.14425637 + PAW double counting = 1.14571418 -1.18660508 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05755983 + --------------------------------------------------- + free energy TOTEN = -19.39134143 eV + + energy without entropy = -19.39134143 + + +----------------------------------------- Iteration 1( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4423: real time 0.4450 + HAMIL1: cpu time 2.4594: real time 2.4738 + LRDIAG: cpu time 1.6154: real time 1.6253 + LRDIIS: cpu time 7.8920: real time 7.9372 + LRDIAG: cpu time 1.5192: real time 1.5273 + MIXING: cpu time 0.0203: real time 0.0205 + -------------------------------------------- + LOOP: cpu time 14.6010: real time 14.6855 + + Broyden mixing: + rms(total) = 0.67318E-05 rms(broyden)= 0.67216E-05 + rms(prec ) = 0.74980E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2719 + 2.8954 2.4700 2.2688 1.9078 1.3804 1.0867 0.8384 0.8384 0.8432 0.8164 + 0.7061 0.6797 0.6797 0.3951 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714476 + -V(xc)+E(xc) XCENC = 2.14425612 + PAW double counting = 1.14571199 -1.18660308 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05744770 + --------------------------------------------------- + free energy TOTEN = -19.39122743 eV + + energy without entropy = -19.39122743 + + +----------------------------------------- Iteration 1( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4240: real time 0.4267 + HAMIL1: cpu time 2.4269: real time 2.4408 + LRDIAG: cpu time 1.6607: real time 1.6705 + LRDIIS: cpu time 7.8918: real time 7.9367 + LRDIAG: cpu time 1.5091: real time 1.5168 + MIXING: cpu time 0.0177: real time 0.0178 + -------------------------------------------- + LOOP: cpu time 14.6085: real time 14.6914 + + Broyden mixing: + rms(total) = 0.59851E-05 rms(broyden)= 0.59775E-05 + rms(prec ) = 0.65680E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2281 + 2.8956 2.4815 2.2350 1.9334 1.3460 1.1237 0.8655 0.8655 0.8133 0.8133 + 0.7746 0.7247 0.7247 0.5693 0.2551 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714508 + -V(xc)+E(xc) XCENC = 2.14425786 + PAW double counting = 1.14571088 -1.18660190 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05741362 + --------------------------------------------------- + free energy TOTEN = -19.39119186 eV + + energy without entropy = -19.39119186 + + +----------------------------------------- Iteration 1( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4378: real time 0.4404 + HAMIL1: cpu time 2.3838: real time 2.3976 + LRDIAG: cpu time 1.6645: real time 1.6741 + LRDIIS: cpu time 8.1643: real time 8.2100 + LRDIAG: cpu time 1.5694: real time 1.5778 + MIXING: cpu time 0.0196: real time 0.0197 + -------------------------------------------- + LOOP: cpu time 14.8088: real time 14.8927 + + Broyden mixing: + rms(total) = 0.52128E-05 rms(broyden)= 0.52034E-05 + rms(prec ) = 0.57628E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1958 + 2.8928 2.4877 2.2008 1.9818 1.2244 1.2244 0.9103 0.9103 0.8215 0.8215 + 0.8067 0.7250 0.7250 0.5919 0.5919 0.2160 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714437 + -V(xc)+E(xc) XCENC = 2.14425721 + PAW double counting = 1.14571031 -1.18660124 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05745887 + --------------------------------------------------- + free energy TOTEN = -19.39123695 eV + + energy without entropy = -19.39123695 + + +----------------------------------------- Iteration 1( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4568: real time 0.4597 + HAMIL1: cpu time 2.4075: real time 2.4216 + LRDIAG: cpu time 1.6120: real time 1.6215 + LRDIIS: cpu time 8.1386: real time 8.1861 + LRDIAG: cpu time 1.5660: real time 1.5746 + MIXING: cpu time 0.0215: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 14.7712: real time 14.8575 + + Broyden mixing: + rms(total) = 0.50782E-05 rms(broyden)= 0.50695E-05 + rms(prec ) = 0.56095E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1645 + 2.8967 2.4917 2.2415 1.9527 1.3053 1.3053 1.0151 1.0151 0.8382 0.8382 + 0.7761 0.7132 0.7132 0.5343 0.5343 0.4356 0.1909 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714364 + -V(xc)+E(xc) XCENC = 2.14425650 + PAW double counting = 1.14570878 -1.18659954 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05748674 + --------------------------------------------------- + free energy TOTEN = -19.39126465 eV + + energy without entropy = -19.39126465 + + +----------------------------------------- Iteration 1( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4472: real time 0.4499 + HAMIL1: cpu time 2.4126: real time 2.4269 + LRDIAG: cpu time 1.6147: real time 1.6243 + LRDIIS: cpu time 8.2613: real time 8.3096 + LRDIAG: cpu time 1.5066: real time 1.5148 + MIXING: cpu time 0.0205: real time 0.0206 + -------------------------------------------- + LOOP: cpu time 14.9413: real time 15.0284 + + Broyden mixing: + rms(total) = 0.39968E-05 rms(broyden)= 0.39867E-05 + rms(prec ) = 0.43279E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1351 + 2.9023 2.5262 2.2607 1.9444 1.5037 1.2921 1.0258 1.0258 0.8409 0.8409 + 0.7633 0.7124 0.7124 0.4891 0.4891 0.5331 0.3900 0.1801 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714450 + -V(xc)+E(xc) XCENC = 2.14425764 + PAW double counting = 1.14570935 -1.18660021 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05747478 + --------------------------------------------------- + free energy TOTEN = -19.39125250 eV + + energy without entropy = -19.39125250 + + +----------------------------------------- Iteration 1( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.4445: real time 0.4472 + HAMIL1: cpu time 2.3934: real time 2.4070 + LRDIAG: cpu time 1.6218: real time 1.6311 + LRDIIS: cpu time 8.5277: real time 8.5768 + LRDIAG: cpu time 1.6816: real time 1.6916 + MIXING: cpu time 0.0227: real time 0.0229 + -------------------------------------------- + LOOP: cpu time 15.3262: real time 15.4153 + + Broyden mixing: + rms(total) = 0.40362E-05 rms(broyden)= 0.40262E-05 + rms(prec ) = 0.44048E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0999 + 2.9021 2.5255 2.2321 1.9733 1.5767 1.3154 1.0709 0.9800 0.8539 0.8539 + 0.7883 0.7028 0.7028 0.5225 0.5225 0.4776 0.4776 0.2552 0.1647 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714479 + -V(xc)+E(xc) XCENC = 2.14425809 + PAW double counting = 1.14570867 -1.18659973 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05756187 + --------------------------------------------------- + free energy TOTEN = -19.39133962 eV + + energy without entropy = -19.39133962 + + +----------------------------------------- Iteration 1( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.4771: real time 0.4807 + HAMIL1: cpu time 2.8586: real time 2.8767 + LRDIAG: cpu time 1.6933: real time 1.7034 + LRDIIS: cpu time 10.0239: real time 10.0780 + LRDIAG: cpu time 1.6705: real time 1.6795 + MIXING: cpu time 0.0247: real time 0.0248 + -------------------------------------------- + LOOP: cpu time 17.3480: real time 17.4468 + + Broyden mixing: + rms(total) = 0.40748E-05 rms(broyden)= 0.40654E-05 + rms(prec ) = 0.43785E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0666 + 2.9042 2.5124 2.1251 2.1251 1.5291 1.5291 0.9892 0.9892 0.8601 0.8601 + 0.8128 0.7058 0.7058 0.6232 0.4367 0.4367 0.3987 0.3987 0.2360 0.1549 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714469 + -V(xc)+E(xc) XCENC = 2.14425796 + PAW double counting = 1.14570854 -1.18659963 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05748755 + --------------------------------------------------- + free energy TOTEN = -19.39126537 eV + + energy without entropy = -19.39126537 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 40.825 -0.000 0.302 + dielectric tensor component 1 : 6.943 -0.000 0.044 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.1125: real time 0.1130 + FORNL : cpu time 2.0182: real time 2.0295 + STRESS: cpu time 6.1381: real time 6.1722 + FORCOR: cpu time 0.3082: real time 0.3100 + OFIELD: cpu time 0.0017: real time 0.0017 + FORLOC: cpu time 0.1078: real time 0.1083 + FORNL : cpu time 2.0533: real time 2.0647 + STRESS: cpu time 6.1568: real time 6.1910 + FORCOR: cpu time 0.3037: real time 0.3055 + OFIELD: cpu time 0.0008: real time 0.0008 + FORNLD: cpu time 6.5774: real time 6.6150 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) + ----------------------------------------------------------------------------- + -0.08020 0.00010 -0.26372 ( -0.66914 -0.00000 0.00993) + 0.00004 -1.04502 -0.00017 ( -0.00000 -0.29720 -0.00000) + -0.26373 -0.00025 -1.73327 ( 0.00993 -0.00000 -0.24893) + + PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) + ----------------------------------------------------------------------------- + -0.00103 0.00000 -0.00340 + 0.00000 -0.01347 -0.00000 + -0.00340 -0.00000 -0.02234 + + + POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) + 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(improves with k-points): -0.00356 0.00020 -0.00026 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.9156: real time 0.9581 + HAMIL1: cpu time 2.9112: real time 3.0683 + LRDIAG: cpu time 1.7416: real time 1.7587 + LRDIIS: cpu time 5.3291: real time 5.3594 + LRDIAG: cpu time 1.6273: real time 1.6371 + -------------------------------------------- + LOOP: cpu time 12.6221: real time 12.8801 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.01664993 + --------------------------------------------------- + free energy TOTEN = -17.01664993 eV + + energy without entropy = -17.01664993 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4858: real time 0.4890 + HAMIL1: cpu time 2.8425: real time 2.8588 + LRDIAG: cpu time 1.7917: real time 1.8022 + LRDIIS: cpu time 4.2945: real time 4.3201 + LRDIAG: cpu time 1.7055: real time 1.7244 + MIXING: cpu time 0.0134: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 11.7421: real time 11.8210 + + Broyden mixing: + rms(total) = 0.63918E+00 rms(broyden)= 0.63795E+00 + rms(prec ) = 0.73050E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.58976292 + --------------------------------------------------- + free energy TOTEN = -20.58976292 eV + + energy without entropy = -20.58976292 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4845: real time 0.4877 + HAMIL1: cpu time 2.8508: real time 2.8676 + LRDIAG: cpu time 1.7772: real time 1.7887 + LRDIIS: cpu time 5.0421: real time 5.0728 + LRDIAG: cpu time 1.6636: real time 1.6745 + MIXING: cpu time 0.0137: real time 0.0138 + -------------------------------------------- + LOOP: cpu time 12.4147: real time 12.4924 + + Broyden mixing: + rms(total) = 0.35694E+00 rms(broyden)= 0.35684E+00 + rms(prec ) = 0.40832E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0300 + 2.0300 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26409224 + -V(xc)+E(xc) XCENC = 0.33588364 + PAW double counting = 0.24316107 -0.27143416 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.39903264 + --------------------------------------------------- + free energy TOTEN = -20.35551432 eV + + energy without entropy = -20.35551432 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4814: real time 0.4851 + HAMIL1: cpu time 2.8641: real time 2.8836 + LRDIAG: cpu time 1.7264: real time 1.7386 + LRDIIS: cpu time 6.2987: real time 6.3428 + LRDIAG: cpu time 1.7026: real time 1.7138 + MIXING: cpu time 0.0140: real time 0.0141 + -------------------------------------------- + LOOP: cpu time 13.7028: real time 13.7977 + + Broyden mixing: + rms(total) = 0.89833E-01 rms(broyden)= 0.89813E-01 + rms(prec ) = 0.99291E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6923 + 1.1228 2.2618 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.17594975 + -V(xc)+E(xc) XCENC = 1.61860760 + PAW double counting = 0.85805880 -0.90806154 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.03690853 + --------------------------------------------------- + free energy TOTEN = -19.64425342 eV + + energy without entropy = -19.64425342 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4824: real time 0.4857 + HAMIL1: cpu time 2.9293: real time 2.9466 + LRDIAG: cpu time 1.7593: real time 1.7704 + LRDIIS: cpu time 7.0197: real time 7.0635 + LRDIAG: cpu time 1.7119: real time 1.7228 + MIXING: cpu time 0.0145: real time 0.0147 + -------------------------------------------- + LOOP: cpu time 14.5624: real time 14.6533 + + Broyden mixing: + rms(total) = 0.41799E-01 rms(broyden)= 0.41791E-01 + rms(prec ) = 0.45556E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6281 + 2.5694 1.5481 0.7669 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.35510145 + -V(xc)+E(xc) XCENC = 1.94667974 + PAW double counting = 0.98058603 -1.02582949 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.06418406 + --------------------------------------------------- + free energy TOTEN = -19.51784923 eV + + energy without entropy = -19.51784923 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4842: real time 0.4875 + HAMIL1: cpu time 2.8760: real time 2.8952 + LRDIAG: cpu time 1.6432: real time 1.6538 + LRDIIS: cpu time 6.6983: real time 6.7429 + LRDIAG: cpu time 1.7453: real time 1.7566 + MIXING: cpu time 0.0148: real time 0.0149 + -------------------------------------------- + LOOP: cpu time 14.0387: real time 14.1321 + + Broyden mixing: + rms(total) = 0.14202E-01 rms(broyden)= 0.14199E-01 + rms(prec ) = 0.15505E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6140 + 2.6654 1.8326 1.2434 0.7146 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42179882 + -V(xc)+E(xc) XCENC = 2.09761180 + PAW double counting = 1.04604093 -1.08825967 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.08913278 + --------------------------------------------------- + free energy TOTEN = -19.45553854 eV + + energy without entropy = -19.45553854 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4837: real time 0.4872 + HAMIL1: cpu time 2.9321: real time 2.9511 + LRDIAG: cpu time 1.7750: real time 1.8106 + LRDIIS: cpu time 6.4827: real time 6.5246 + LRDIAG: cpu time 1.7007: real time 1.7111 + MIXING: cpu time 0.0154: real time 0.0156 + -------------------------------------------- + LOOP: cpu time 13.9933: real time 14.1081 + + Broyden mixing: + rms(total) = 0.36212E-02 rms(broyden)= 0.36199E-02 + rms(prec ) = 0.41121E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5502 + 2.5941 2.0655 1.4130 0.9518 0.7264 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42963163 + -V(xc)+E(xc) XCENC = 2.13827621 + PAW double counting = 1.06695196 -1.10828879 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.10724684 + --------------------------------------------------- + free energy TOTEN = -19.43993910 eV + + energy without entropy = -19.43993910 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4810: real time 0.4845 + HAMIL1: cpu time 2.9145: real time 2.9334 + LRDIAG: cpu time 1.7585: real time 1.7697 + LRDIIS: cpu time 7.9291: real time 7.9750 + LRDIAG: cpu time 1.7081: real time 1.7178 + MIXING: cpu time 0.0147: real time 0.0148 + -------------------------------------------- + LOOP: cpu time 15.3843: real time 15.4776 + + Broyden mixing: + rms(total) = 0.20663E-02 rms(broyden)= 0.20656E-02 + rms(prec ) = 0.22513E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5020 + 2.5425 2.2491 1.4197 0.7776 1.0969 0.9261 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42667422 + -V(xc)+E(xc) XCENC = 2.13884753 + PAW double counting = 1.06853229 -1.10989488 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11122493 + --------------------------------------------------- + free energy TOTEN = -19.44041422 eV + + energy without entropy = -19.44041422 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4838: real time 0.4871 + HAMIL1: cpu time 2.9026: real time 2.9211 + LRDIAG: cpu time 1.7559: real time 1.7668 + LRDIIS: cpu time 8.4406: real time 8.4892 + LRDIAG: cpu time 1.6923: real time 1.7024 + MIXING: cpu time 0.0175: real time 0.0177 + -------------------------------------------- + LOOP: cpu time 15.9164: real time 16.0121 + + Broyden mixing: + rms(total) = 0.79098E-03 rms(broyden)= 0.79079E-03 + rms(prec ) = 0.88735E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5701 + 2.7906 2.4432 1.8608 1.3447 1.0038 0.7740 0.7740 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42652944 + -V(xc)+E(xc) XCENC = 2.14061946 + PAW double counting = 1.06907089 -1.11039956 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11295161 + --------------------------------------------------- + free energy TOTEN = -19.44019026 eV + + energy without entropy = -19.44019026 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4811: real time 0.4846 + HAMIL1: cpu time 2.8967: real time 2.9144 + LRDIAG: cpu time 1.6826: real time 1.6927 + LRDIIS: cpu time 8.4815: real time 8.5304 + LRDIAG: cpu time 1.6830: real time 1.6932 + MIXING: cpu time 0.0133: real time 0.0134 + -------------------------------------------- + LOOP: cpu time 15.8558: real time 15.9500 + + Broyden mixing: + rms(total) = 0.18062E-03 rms(broyden)= 0.18056E-03 + rms(prec ) = 0.20856E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5001 + 2.8159 2.3952 1.9357 1.3934 0.9931 0.7912 0.8383 0.8383 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42791684 + -V(xc)+E(xc) XCENC = 2.14453553 + PAW double counting = 1.07066243 -1.11199711 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11396231 + --------------------------------------------------- + free energy TOTEN = -19.43867830 eV + + energy without entropy = -19.43867830 + + +----------------------------------------- Iteration 2( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4306: real time 0.4334 + HAMIL1: cpu time 2.4406: real time 2.4545 + LRDIAG: cpu time 1.6562: real time 1.6842 + LRDIIS: cpu time 8.0023: real time 8.0468 + LRDIAG: cpu time 1.6967: real time 1.7062 + MIXING: cpu time 0.0156: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 14.8115: real time 14.9142 + + Broyden mixing: + rms(total) = 0.93792E-04 rms(broyden)= 0.93763E-04 + rms(prec ) = 0.10297E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4526 + 2.8240 2.3842 1.9783 1.4275 1.0522 1.0522 0.8155 0.8155 0.7242 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42812041 + -V(xc)+E(xc) XCENC = 2.14493948 + PAW double counting = 1.07081344 -1.11215252 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11402964 + --------------------------------------------------- + free energy TOTEN = -19.43854964 eV + + energy without entropy = -19.43854964 + + +----------------------------------------- Iteration 2( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4528: real time 0.4557 + HAMIL1: cpu time 2.5806: real time 2.5956 + LRDIAG: cpu time 1.7058: real time 1.7158 + LRDIIS: cpu time 7.6789: real time 7.7235 + LRDIAG: cpu time 1.6496: real time 1.6591 + MIXING: cpu time 0.0144: real time 0.0144 + -------------------------------------------- + LOOP: cpu time 14.6881: real time 14.7743 + + Broyden mixing: + rms(total) = 0.55698E-04 rms(broyden)= 0.55686E-04 + rms(prec ) = 0.59515E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5115 + 2.8892 2.4217 2.2457 1.8560 1.4442 1.0735 0.8728 0.8728 0.7804 0.6586 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42816241 + -V(xc)+E(xc) XCENC = 2.14505588 + PAW double counting = 1.07087476 -1.11221705 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11405247 + --------------------------------------------------- + free energy TOTEN = -19.43850130 eV + + energy without entropy = -19.43850130 + + +----------------------------------------- Iteration 2( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4624: real time 0.4655 + HAMIL1: cpu time 2.5681: real time 2.5829 + LRDIAG: cpu time 1.7163: real time 1.7266 + LRDIIS: cpu time 8.2079: real time 8.2537 + LRDIAG: cpu time 1.6700: real time 1.6802 + MIXING: cpu time 0.0164: real time 0.0165 + -------------------------------------------- + LOOP: cpu time 15.3034: real time 15.3962 + + Broyden mixing: + rms(total) = 0.14621E-04 rms(broyden)= 0.14612E-04 + rms(prec ) = 0.17192E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4572 + 2.8824 2.4949 2.2839 1.8663 1.4135 1.0436 0.8822 0.8822 0.8697 0.7869 + 0.6239 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42821376 + -V(xc)+E(xc) XCENC = 2.14520579 + PAW double counting = 1.07096509 -1.11231398 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11403005 + --------------------------------------------------- + free energy TOTEN = -19.43838692 eV + + energy without entropy = -19.43838692 + + +----------------------------------------- Iteration 2( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4160: real time 0.4186 + HAMIL1: cpu time 2.2790: real time 2.2923 + LRDIAG: cpu time 1.5178: real time 1.5286 + LRDIIS: cpu time 7.1101: real time 7.1499 + LRDIAG: cpu time 1.5794: real time 1.5887 + MIXING: cpu time 0.0179: real time 0.0180 + -------------------------------------------- + LOOP: cpu time 13.6011: real time 13.6812 + + Broyden mixing: + rms(total) = 0.74525E-05 rms(broyden)= 0.74403E-05 + rms(prec ) = 0.82089E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4112 + 2.8983 2.5101 2.2741 1.8767 1.4278 1.0765 0.9857 0.9857 0.8157 0.8157 + 0.6342 0.6342 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820844 + -V(xc)+E(xc) XCENC = 2.14519964 + PAW double counting = 1.07095931 -1.11230880 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11408656 + --------------------------------------------------- + free energy TOTEN = -19.43844485 eV + + energy without entropy = -19.43844485 + + +----------------------------------------- Iteration 2( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4745: real time 0.4777 + HAMIL1: cpu time 2.7949: real time 2.8112 + LRDIAG: cpu time 1.8124: real time 1.8452 + LRDIIS: cpu time 8.9664: real time 9.0182 + LRDIAG: cpu time 1.6849: real time 1.6954 + MIXING: cpu time 0.0186: real time 0.0187 + -------------------------------------------- + LOOP: cpu time 16.3535: real time 16.4723 + + Broyden mixing: + rms(total) = 0.64918E-05 rms(broyden)= 0.64859E-05 + rms(prec ) = 0.71802E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3743 + 2.9161 2.5322 2.2513 1.8975 1.4492 1.3106 0.9886 0.9886 0.8064 0.8064 + 0.7316 0.7316 0.4553 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820990 + -V(xc)+E(xc) XCENC = 2.14520651 + PAW double counting = 1.07096091 -1.11231064 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11411218 + --------------------------------------------------- + free energy TOTEN = -19.43846530 eV + + energy without entropy = -19.43846530 + + +----------------------------------------- Iteration 2( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4785: real time 0.4817 + HAMIL1: cpu time 2.7869: real time 2.8033 + LRDIAG: cpu time 1.7836: real time 1.7942 + LRDIIS: cpu time 8.7123: real time 8.7627 + LRDIAG: cpu time 1.7035: real time 1.7146 + MIXING: cpu time 0.0186: real time 0.0187 + -------------------------------------------- + LOOP: cpu time 16.1160: real time 16.2119 + + Broyden mixing: + rms(total) = 0.33694E-05 rms(broyden)= 0.33611E-05 + rms(prec ) = 0.36944E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3400 + 2.9219 2.5384 2.2793 1.8826 1.6601 1.3251 1.0107 1.0107 0.8558 0.8558 + 0.7403 0.7403 0.5684 0.3712 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42821005 + -V(xc)+E(xc) XCENC = 2.14520916 + PAW double counting = 1.07095931 -1.11230930 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11410032 + --------------------------------------------------- + free energy TOTEN = -19.43845121 eV + + energy without entropy = -19.43845121 + + +----------------------------------------- Iteration 2( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4723: real time 0.4754 + HAMIL1: cpu time 2.8050: real time 2.8215 + LRDIAG: cpu time 1.6954: real time 1.7056 + LRDIIS: cpu time 9.2270: real time 9.2801 + LRDIAG: cpu time 1.6651: real time 1.6756 + MIXING: cpu time 0.0195: real time 0.0196 + -------------------------------------------- + LOOP: cpu time 16.5255: real time 16.6231 + + Broyden mixing: + rms(total) = 0.33353E-05 rms(broyden)= 0.33277E-05 + rms(prec ) = 0.36238E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2968 + 2.9128 2.5646 2.2799 1.9736 1.6766 1.4223 1.0299 1.0299 0.8353 0.8353 + 0.7370 0.6899 0.5886 0.5886 0.2876 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42821113 + -V(xc)+E(xc) XCENC = 2.14521084 + PAW double counting = 1.07095975 -1.11230993 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11413132 + --------------------------------------------------- + free energy TOTEN = -19.43848180 eV + + energy without entropy = -19.43848180 + + +----------------------------------------- Iteration 2( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4707: real time 0.4739 + HAMIL1: cpu time 3.4347: real time 3.4550 + LRDIAG: cpu time 1.7546: real time 1.7658 + LRDIIS: cpu time 10.7154: real time 11.1821 + LRDIAG: cpu time 1.7110: real time 1.7445 + MIXING: cpu time 0.5899: real time 0.5922 + -------------------------------------------- + LOOP: cpu time 19.3686: real time 19.9100 + + Broyden mixing: + rms(total) = 0.26336E-05 rms(broyden)= 0.26239E-05 + rms(prec ) = 0.28112E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2454 + 2.9211 2.5382 2.2932 1.9697 1.6886 1.4017 1.1187 0.9918 0.8727 0.8727 + 0.7622 0.6986 0.5607 0.5607 0.4491 0.2263 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42821041 + -V(xc)+E(xc) XCENC = 2.14520985 + PAW double counting = 1.07095854 -1.11230877 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11407372 + --------------------------------------------------- + free energy TOTEN = -19.43842451 eV + + energy without entropy = -19.43842451 + + +----------------------------------------- Iteration 2( 19) --------------------------------------- + + + POT+DIJ: cpu time 2.0115: real time 2.0226 + HAMIL1: cpu time 2.7308: real time 2.7496 + LRDIAG: cpu time 1.6814: real time 1.6960 + LRDIIS: cpu time 9.5581: real time 9.6121 + LRDIAG: cpu time 1.6987: real time 1.7082 + MIXING: cpu time 0.0205: real time 0.0206 + -------------------------------------------- + LOOP: cpu time 18.2821: real time 18.3943 + + Broyden mixing: + rms(total) = 0.27656E-05 rms(broyden)= 0.27566E-05 + rms(prec ) = 0.29873E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1973 + 2.9230 2.5512 2.3045 1.9304 1.7911 1.3635 1.0851 1.0391 0.8762 0.8762 + 0.7693 0.6793 0.6039 0.6039 0.3893 0.3893 0.1794 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42821087 + -V(xc)+E(xc) XCENC = 2.14521059 + PAW double counting = 1.07095878 -1.11230888 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11405490 + --------------------------------------------------- + free energy TOTEN = -19.43840528 eV + + energy without entropy = -19.43840528 + + +----------------------------------------- Iteration 2( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4720: real time 0.4752 + HAMIL1: cpu time 2.7590: real time 2.7750 + LRDIAG: cpu time 1.7543: real time 1.7655 + LRDIIS: cpu time 9.2643: real time 9.3158 + LRDIAG: cpu time 1.6912: real time 1.7007 + MIXING: cpu time 0.0224: real time 0.0225 + -------------------------------------------- + LOOP: cpu time 16.5410: real time 16.6364 + + Broyden mixing: + rms(total) = 0.23092E-05 rms(broyden)= 0.22988E-05 + rms(prec ) = 0.24665E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1524 + 2.9230 2.5650 2.2885 1.9850 1.7516 1.3988 1.0507 1.0507 0.8862 0.8862 + 0.7746 0.6739 0.6511 0.6511 0.3626 0.3495 0.3495 0.1457 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42821100 + -V(xc)+E(xc) XCENC = 2.14521068 + PAW double counting = 1.07095794 -1.11230828 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11408314 + --------------------------------------------------- + free energy TOTEN = -19.43843380 eV + + energy without entropy = -19.43843380 + + +----------------------------------------- Iteration 2( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.4753: real time 0.4785 + HAMIL1: cpu time 2.7645: real time 2.7806 + LRDIAG: cpu time 1.7131: real time 1.7235 + LRDIIS: cpu time 9.6115: real time 9.6647 + LRDIAG: cpu time 1.6758: real time 1.6862 + MIXING: cpu time 0.0193: real time 0.0194 + -------------------------------------------- + LOOP: cpu time 16.8488: real time 16.9461 + + Broyden mixing: + rms(total) = 0.28140E-05 rms(broyden)= 0.28061E-05 + rms(prec ) = 0.29989E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0988 + 2.9254 2.5491 2.2784 2.0201 1.6743 1.4388 1.1364 0.9805 0.9004 0.9004 + 0.7802 0.6697 0.6522 0.6522 0.3484 0.3302 0.3302 0.1944 0.1164 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42821082 + -V(xc)+E(xc) XCENC = 2.14521045 + PAW double counting = 1.07095827 -1.11230845 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11405611 + --------------------------------------------------- + free energy TOTEN = -19.43840666 eV + + energy without entropy = -19.43840666 + + +----------------------------------------- Iteration 2( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.4309: real time 0.4338 + HAMIL1: cpu time 2.3677: real time 2.3804 + LRDIAG: cpu time 1.6798: real time 1.7131 + LRDIIS: cpu time 9.2967: real time 9.3487 + LRDIAG: cpu time 1.6853: real time 1.6959 + MIXING: cpu time 0.0219: real time 0.0221 + -------------------------------------------- + LOOP: cpu time 16.0951: real time 16.2109 + + Broyden mixing: + rms(total) = 0.26172E-05 rms(broyden)= 0.26091E-05 + rms(prec ) = 0.27714E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0581 + 2.9236 2.5954 2.2738 2.0133 1.7600 1.4262 0.9966 0.9966 0.9058 0.9058 + 0.7871 0.6909 0.6909 0.6698 0.3647 0.3647 0.3327 0.0935 0.1854 0.1854 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42821076 + -V(xc)+E(xc) XCENC = 2.14521046 + PAW double counting = 1.07095835 -1.11230856 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11407456 + --------------------------------------------------- + free energy TOTEN = -19.43842507 eV + + energy without entropy = -19.43842507 + + +----------------------------------------- Iteration 2( 23) --------------------------------------- + + + POT+DIJ: cpu time 0.4721: real time 0.4754 + HAMIL1: cpu time 2.7976: real time 2.8155 + LRDIAG: cpu time 1.7411: real time 1.7522 + LRDIIS: cpu time 9.7082: real time 9.7672 + LRDIAG: cpu time 1.7006: real time 1.7107 + MIXING: cpu time 0.0245: real time 0.0247 + -------------------------------------------- + LOOP: cpu time 17.0328: real time 17.1390 + + Broyden mixing: + rms(total) = 0.22710E-05 rms(broyden)= 0.22614E-05 + rms(prec ) = 0.24375E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0185 + 2.9256 2.5916 2.2861 2.0046 1.7823 1.4158 1.0144 1.0144 0.9003 0.9003 + 0.7852 0.7018 0.7018 0.6643 0.3588 0.3588 0.3435 0.0746 0.1973 0.1973 + 0.1694 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42821061 + -V(xc)+E(xc) XCENC = 2.14521016 + PAW double counting = 1.07095807 -1.11230824 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11406792 + --------------------------------------------------- + free energy TOTEN = -19.43841855 eV + + energy without entropy = -19.43841855 + + +----------------------------------------- Iteration 2( 24) --------------------------------------- + + + POT+DIJ: cpu time 0.4719: real time 0.4752 + HAMIL1: cpu time 2.7749: real time 2.7926 + LRDIAG: cpu time 1.7858: real time 1.7976 + LRDIIS: cpu time 9.6182: real time 9.6759 + LRDIAG: cpu time 1.7124: real time 1.7235 + MIXING: cpu time 0.0253: real time 0.0254 + -------------------------------------------- + LOOP: cpu time 17.0010: real time 17.1068 + + Broyden mixing: + rms(total) = 0.19967E-05 rms(broyden)= 0.19870E-05 + rms(prec ) = 0.21455E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9787 + 2.9260 2.5813 2.2891 1.9988 1.7760 1.4120 1.0360 1.0360 0.9022 0.9022 + 0.7834 0.6979 0.6979 0.6668 0.3579 0.3579 0.3229 0.0672 0.1910 0.1910 + 0.1687 0.1687 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42821071 + -V(xc)+E(xc) XCENC = 2.14521030 + PAW double counting = 1.07095750 -1.11230772 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11408570 + --------------------------------------------------- + free energy TOTEN = -19.43843633 eV + + energy without entropy = -19.43843633 + + +----------------------------------------- Iteration 2( 25) --------------------------------------- + + + POT+DIJ: cpu time 0.4727: real time 0.4759 + HAMIL1: cpu time 2.7639: real time 2.7810 + LRDIAG: cpu time 1.6439: real time 1.6540 + LRDIIS: cpu time 10.0927: real time 10.1530 + LRDIAG: cpu time 1.7394: real time 1.7705 + MIXING: cpu time 0.0249: real time 0.0250 + -------------------------------------------- + LOOP: cpu time 17.3365: real time 17.4623 + + Broyden mixing: + rms(total) = 0.23328E-05 rms(broyden)= 0.23255E-05 + rms(prec ) = 0.25534E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9445 + 2.9300 2.5772 2.2748 1.9987 1.7848 1.3966 1.0338 1.0338 0.9266 0.9266 + 0.8094 0.6699 0.6525 0.6525 0.3955 0.3955 0.3198 0.2450 0.2450 0.1182 + 0.1182 0.0628 0.1563 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42821075 + -V(xc)+E(xc) XCENC = 2.14521036 + PAW double counting = 1.07095796 -1.11230823 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11405625 + --------------------------------------------------- + free energy TOTEN = -19.43840690 eV + + energy without entropy = -19.43840690 + + +----------------------------------------- Iteration 2( 26) --------------------------------------- + + + POT+DIJ: cpu time 0.4740: real time 0.4771 + HAMIL1: cpu time 2.7708: real time 2.7880 + LRDIAG: cpu time 1.6883: real time 1.6992 + LRDIIS: cpu time 9.8282: real time 9.8876 + LRDIAG: cpu time 1.7567: real time 1.7668 + MIXING: cpu time 0.0258: real time 0.0260 + -------------------------------------------- + LOOP: cpu time 17.1262: real time 17.2312 + + Broyden mixing: + rms(total) = 0.20665E-05 rms(broyden)= 0.20581E-05 + rms(prec ) = 0.22080E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9136 + 2.9296 2.5794 2.2678 2.0431 1.7529 1.4337 1.0424 1.0424 0.9184 0.9184 + 0.8013 0.6648 0.6343 0.6343 0.4509 0.4509 0.3028 0.2374 0.2374 0.1445 + 0.1445 0.0603 0.1172 0.1172 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42821077 + -V(xc)+E(xc) XCENC = 2.14521042 + PAW double counting = 1.07095772 -1.11230788 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11407148 + --------------------------------------------------- + free energy TOTEN = -19.43842199 eV + + energy without entropy = -19.43842199 + + +----------------------------------------- Iteration 2( 27) --------------------------------------- + + + POT+DIJ: cpu time 0.4689: real time 0.4724 + HAMIL1: cpu time 2.7861: real time 2.8040 + LRDIAG: cpu time 1.7853: real time 1.7971 + LRDIIS: cpu time 9.9828: real time 10.0428 + LRDIAG: cpu time 1.7045: real time 1.7152 + MIXING: cpu time 0.0266: real time 0.0268 + -------------------------------------------- + LOOP: cpu time 17.3241: real time 17.4318 + + Broyden mixing: + rms(total) = 0.21897E-05 rms(broyden)= 0.21824E-05 + rms(prec ) = 0.23511E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8853 + 2.9303 2.5948 2.2873 2.0020 1.8444 1.3918 1.0463 1.0463 0.9016 0.9016 + 0.8022 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k-points): 0.00015 -0.00408 0.00011 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.9786: real time 1.0168 + HAMIL1: cpu time 3.0602: real time 3.1681 + LRDIAG: cpu time 1.7410: real time 1.7581 + LRDIIS: cpu time 5.2888: real time 5.3210 + LRDIAG: cpu time 1.6670: real time 1.6770 + -------------------------------------------- + LOOP: cpu time 12.8163: real time 13.0227 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.48439860 + --------------------------------------------------- + free energy TOTEN = -16.48439860 eV + + energy without entropy = -16.48439860 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4699: real time 0.4733 + HAMIL1: cpu time 3.0245: real time 3.0418 + LRDIAG: cpu time 1.8269: real time 1.8372 + LRDIIS: cpu time 4.1578: real time 4.1814 + LRDIAG: cpu time 1.7170: real time 1.7279 + MIXING: cpu time 0.0132: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 11.8395: real time 11.9094 + + Broyden mixing: + rms(total) = 0.77426E+00 rms(broyden)= 0.77295E+00 + rms(prec ) = 0.94925E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.38685862 + --------------------------------------------------- + free energy TOTEN = -19.38685862 eV + + energy without entropy = -19.38685862 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4732: real time 0.4765 + HAMIL1: cpu time 2.9279: real time 2.9445 + LRDIAG: cpu time 1.7009: real time 1.7128 + LRDIIS: cpu time 7.0405: real time 7.0835 + LRDIAG: cpu time 1.6641: real time 1.6751 + MIXING: cpu time 0.0141: real time 0.0143 + -------------------------------------------- + LOOP: cpu time 14.4756: real time 14.5662 + + Broyden mixing: + rms(total) = 0.44536E+00 rms(broyden)= 0.44509E+00 + rms(prec ) = 0.51611E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8295 + 0.8295 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.54830800 + -V(xc)+E(xc) XCENC = 0.39360309 + PAW double counting = 0.95658590 -0.99272071 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.21608419 + --------------------------------------------------- + free energy TOTEN = -18.40692390 eV + + energy without entropy = -18.40692390 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4722: real time 0.4753 + HAMIL1: cpu time 2.9934: real time 3.0137 + LRDIAG: cpu time 1.6671: real time 1.6817 + LRDIIS: cpu time 6.1811: real time 6.2202 + LRDIAG: cpu time 1.6749: real time 1.6863 + MIXING: cpu time 0.0145: real time 0.0146 + -------------------------------------------- + LOOP: cpu time 13.7770: real time 13.8704 + + Broyden mixing: + rms(total) = 0.22929E+00 rms(broyden)= 0.22927E+00 + rms(prec ) = 0.26418E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3938 + 0.7676 2.0200 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.66630377 + -V(xc)+E(xc) XCENC = 0.74357520 + PAW double counting = 0.71342185 -0.75179079 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.13510168 + --------------------------------------------------- + free energy TOTEN = -18.09619920 eV + + energy without entropy = -18.09619920 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4749: real time 0.4782 + HAMIL1: cpu time 3.0680: real time 3.0866 + LRDIAG: cpu time 1.7821: real time 1.8152 + LRDIIS: cpu time 6.1020: real time 6.1400 + LRDIAG: cpu time 1.6758: real time 1.6870 + MIXING: cpu time 0.0160: real time 0.0162 + -------------------------------------------- + LOOP: cpu time 13.7982: real time 13.9069 + + Broyden mixing: + rms(total) = 0.76253E-01 rms(broyden)= 0.76205E-01 + rms(prec ) = 0.91117E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3132 + 2.2907 0.8244 0.8244 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.32383172 + -V(xc)+E(xc) XCENC = 1.74312834 + PAW double counting = 1.02350765 -1.07794850 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96183014 + --------------------------------------------------- + free energy TOTEN = -17.59697436 eV + + energy without entropy = -17.59697436 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4691: real time 0.4721 + HAMIL1: cpu time 3.0365: real time 3.0575 + LRDIAG: cpu time 1.6693: real time 1.6805 + LRDIIS: cpu time 6.4852: real time 6.5257 + LRDIAG: cpu time 1.6515: real time 1.6618 + MIXING: cpu time 0.0145: real time 0.0147 + -------------------------------------------- + LOOP: cpu time 14.0321: real time 14.1226 + + Broyden mixing: + rms(total) = 0.36310E-01 rms(broyden)= 0.36306E-01 + rms(prec ) = 0.42464E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4010 + 2.5566 1.4543 0.7966 0.7966 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.46978650 + -V(xc)+E(xc) XCENC = 1.96689184 + PAW double counting = 1.12612927 -1.18123548 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.93349277 + --------------------------------------------------- + free energy TOTEN = -17.49149365 eV + + energy without entropy = -17.49149365 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4718: real time 0.4750 + HAMIL1: cpu time 2.9909: real time 3.0092 + LRDIAG: cpu time 1.7216: real time 1.7332 + LRDIIS: cpu time 7.0275: real time 7.0713 + LRDIAG: cpu time 1.6773: real time 1.6881 + MIXING: cpu time 0.0154: real time 0.0156 + -------------------------------------------- + LOOP: cpu time 14.5771: real time 14.6693 + + Broyden mixing: + rms(total) = 0.27341E-01 rms(broyden)= 0.27312E-01 + rms(prec ) = 0.33901E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3739 + 2.5717 1.7673 0.9240 0.9240 0.6825 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.54385429 + -V(xc)+E(xc) XCENC = 2.09626159 + PAW double counting = 1.16456572 -1.21847389 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.93414787 + --------------------------------------------------- + free energy TOTEN = -17.43564874 eV + + energy without entropy = -17.43564874 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4686: real time 0.4719 + HAMIL1: cpu time 3.2832: real time 3.3029 + LRDIAG: cpu time 1.7015: real time 1.7150 + LRDIIS: cpu time 9.6429: real time 10.2075 + LRDIAG: cpu time 1.6912: real time 1.7064 + MIXING: cpu time 0.0151: real time 0.0153 + -------------------------------------------- + LOOP: cpu time 17.5333: real time 18.1543 + + Broyden mixing: + rms(total) = 0.60403E-02 rms(broyden)= 0.60312E-02 + rms(prec ) = 0.69264E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3407 + 2.6333 1.8424 1.0215 0.7215 0.9127 0.9127 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52849203 + -V(xc)+E(xc) XCENC = 2.10757133 + PAW double counting = 1.12263808 -1.17529946 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.95739278 + --------------------------------------------------- + free energy TOTEN = -17.43097486 eV + + energy without entropy = -17.43097486 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4708: real time 0.4742 + HAMIL1: cpu time 3.0219: real time 3.0401 + LRDIAG: cpu time 1.7515: real time 1.7803 + LRDIIS: cpu time 8.0122: real time 8.0622 + LRDIAG: cpu time 1.6763: real time 1.6873 + MIXING: cpu time 0.0149: real time 0.0151 + -------------------------------------------- + LOOP: cpu time 15.7228: real time 15.8390 + + Broyden mixing: + rms(total) = 0.35476E-02 rms(broyden)= 0.35417E-02 + rms(prec ) = 0.41556E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4015 + 2.7153 2.2423 1.5271 0.9231 0.9231 0.7398 0.7398 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52967600 + -V(xc)+E(xc) XCENC = 2.11939646 + PAW double counting = 1.11831016 -1.17114423 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96393918 + --------------------------------------------------- + free energy TOTEN = -17.42705280 eV + + energy without entropy = -17.42705280 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4741: real time 0.4795 + HAMIL1: cpu time 3.0813: real time 3.1000 + LRDIAG: cpu time 1.7827: real time 1.7942 + LRDIIS: cpu time 8.0187: real time 8.0681 + LRDIAG: cpu time 1.6943: real time 1.7058 + MIXING: cpu time 0.0156: real time 0.0157 + -------------------------------------------- + LOOP: cpu time 15.7242: real time 15.8251 + + Broyden mixing: + rms(total) = 0.81061E-03 rms(broyden)= 0.80997E-03 + rms(prec ) = 0.89564E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3483 + 2.6755 2.4219 1.5615 0.9214 0.9214 0.7464 0.7691 0.7691 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53222056 + -V(xc)+E(xc) XCENC = 2.12659645 + PAW double counting = 1.12016850 -1.17309512 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96551615 + --------------------------------------------------- + free energy TOTEN = -17.42406687 eV + + energy without entropy = -17.42406687 + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4709: real time 0.4742 + HAMIL1: cpu time 2.8597: real time 2.8771 + LRDIAG: cpu time 1.7497: real time 1.7604 + LRDIIS: cpu time 8.3730: real time 8.4250 + LRDIAG: cpu time 1.6447: real time 1.6571 + MIXING: cpu time 0.0160: real time 0.0161 + -------------------------------------------- + LOOP: cpu time 15.8055: real time 15.9058 + + Broyden mixing: + rms(total) = 0.57159E-03 rms(broyden)= 0.57131E-03 + rms(prec ) = 0.67092E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3628 + 2.6066 2.6066 1.7243 1.2909 0.9171 0.9171 0.7593 0.7593 0.6835 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53218865 + -V(xc)+E(xc) XCENC = 2.12699260 + PAW double counting = 1.11978724 -1.17268510 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96608580 + --------------------------------------------------- + free energy TOTEN = -17.42417971 eV + + energy without entropy = -17.42417971 + + +----------------------------------------- Iteration 3( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4782: real time 0.4814 + HAMIL1: cpu time 2.9138: real time 2.9316 + LRDIAG: cpu time 1.6849: real time 1.6999 + LRDIIS: cpu time 8.6672: real time 8.7190 + LRDIAG: cpu time 1.6674: real time 1.6932 + MIXING: cpu time 0.0171: real time 0.0173 + -------------------------------------------- + LOOP: cpu time 16.1191: real time 16.2374 + + Broyden mixing: + rms(total) = 0.17177E-03 rms(broyden)= 0.17165E-03 + rms(prec ) = 0.19566E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3799 + 2.8549 2.5459 1.9956 1.4524 0.9204 0.9204 0.9111 0.7384 0.7384 0.7214 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53217232 + -V(xc)+E(xc) XCENC = 2.12739755 + PAW double counting = 1.11929736 -1.17217845 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96648140 + --------------------------------------------------- + free energy TOTEN = -17.42413726 eV + + energy without entropy = -17.42413726 + + +----------------------------------------- Iteration 3( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4722: real time 0.4754 + HAMIL1: cpu time 2.9137: real time 2.9313 + LRDIAG: cpu time 1.7694: real time 1.7803 + LRDIIS: cpu time 8.6699: real time 8.7248 + LRDIAG: cpu time 1.6598: real time 1.6703 + MIXING: cpu time 0.0168: real time 0.0169 + -------------------------------------------- + LOOP: cpu time 16.1784: real time 16.2801 + + Broyden mixing: + rms(total) = 0.46964E-04 rms(broyden)= 0.46837E-04 + rms(prec ) = 0.55137E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3284 + 2.9019 2.4695 2.0510 1.4621 0.9161 0.9161 0.8563 0.8563 0.7603 0.7603 + 0.6624 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53249398 + -V(xc)+E(xc) XCENC = 2.12816695 + PAW double counting = 1.11935857 -1.17223585 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96643431 + --------------------------------------------------- + free energy TOTEN = -17.42363862 eV + + energy without entropy = -17.42363862 + + +----------------------------------------- Iteration 3( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4724: real time 0.4756 + HAMIL1: cpu time 2.9890: real time 3.0073 + LRDIAG: cpu time 1.7439: real time 1.7548 + LRDIIS: cpu time 8.4007: real time 8.4505 + LRDIAG: cpu time 1.7245: real time 1.7352 + MIXING: cpu time 0.0175: real time 0.0176 + -------------------------------------------- + LOOP: cpu time 15.9967: real time 16.0942 + + Broyden mixing: + rms(total) = 0.22038E-04 rms(broyden)= 0.22007E-04 + rms(prec ) = 0.25963E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3228 + 2.9284 2.4319 2.0705 1.5226 1.1968 0.9197 0.9197 0.9307 0.8243 0.7540 + 0.7540 0.6212 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53256020 + -V(xc)+E(xc) XCENC = 2.12829061 + PAW double counting = 1.11943774 -1.17231535 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96691725 + --------------------------------------------------- + free energy TOTEN = -17.42406446 eV + + energy without entropy = -17.42406446 + + +----------------------------------------- Iteration 3( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4744: real time 0.4774 + HAMIL1: cpu time 3.1023: real time 3.1201 + LRDIAG: cpu time 1.7329: real time 1.7446 + LRDIIS: cpu time 9.0839: real time 9.1407 + LRDIAG: cpu time 1.6658: real time 1.6762 + MIXING: cpu time 0.0181: real time 0.0182 + -------------------------------------------- + LOOP: cpu time 16.7885: real time 16.8933 + + Broyden mixing: + rms(total) = 0.11781E-04 rms(broyden)= 0.11765E-04 + rms(prec ) = 0.13102E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3352 + 2.9434 2.4332 2.1605 1.7905 1.4688 0.9237 0.9237 0.9463 0.9463 0.7508 + 0.7508 0.7408 0.5788 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257649 + -V(xc)+E(xc) XCENC = 2.12832328 + PAW double counting = 1.11949564 -1.17237208 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96629076 + --------------------------------------------------- + free energy TOTEN = -17.42342040 eV + + energy without entropy = -17.42342040 + + +----------------------------------------- Iteration 3( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4772: real time 0.4807 + HAMIL1: cpu time 2.9058: real time 2.9236 + LRDIAG: cpu time 1.7170: real time 1.7287 + LRDIIS: cpu time 8.8800: real time 8.9334 + LRDIAG: cpu time 1.6642: real time 1.6898 + MIXING: cpu time 0.0167: real time 0.0168 + -------------------------------------------- + LOOP: cpu time 16.2565: real time 16.3725 + + Broyden mixing: + rms(total) = 0.89986E-05 rms(broyden)= 0.89890E-05 + rms(prec ) = 0.10813E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3158 + 2.9378 2.5406 2.2509 1.9820 1.4679 0.9205 0.9205 0.9769 0.9769 0.7580 + 0.7580 0.7594 0.6460 0.5259 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257664 + -V(xc)+E(xc) XCENC = 2.12832646 + PAW double counting = 1.11951752 -1.17239302 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96667271 + --------------------------------------------------- + free energy TOTEN = -17.42379840 eV + + energy without entropy = -17.42379840 + + +----------------------------------------- Iteration 3( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4313: real time 0.4339 + HAMIL1: cpu time 2.6361: real time 2.6517 + LRDIAG: cpu time 1.6092: real time 1.6201 + LRDIIS: cpu time 8.0719: real time 8.1206 + LRDIAG: cpu time 1.6681: real time 1.6791 + MIXING: cpu time 0.0199: real time 0.0201 + -------------------------------------------- + LOOP: cpu time 15.0846: real time 15.1778 + + Broyden mixing: + rms(total) = 0.52810E-05 rms(broyden)= 0.52718E-05 + rms(prec ) = 0.60567E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2691 + 2.9359 2.5641 2.2503 2.0195 1.4361 1.1012 0.9169 0.9169 0.7861 0.7861 + 0.8216 0.7777 0.6516 0.6516 0.4207 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257450 + -V(xc)+E(xc) XCENC = 2.12832076 + PAW double counting = 1.11952433 -1.17239968 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96632343 + --------------------------------------------------- + free energy TOTEN = -17.42345252 eV + + energy without entropy = -17.42345252 + + +----------------------------------------- Iteration 3( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4728: real time 0.4761 + HAMIL1: cpu time 3.1657: real time 3.1849 + LRDIAG: cpu time 1.7435: real time 1.7557 + LRDIIS: cpu time 9.1998: real time 9.2551 + LRDIAG: cpu time 1.7077: real time 1.7184 + MIXING: cpu time 0.0212: real time 0.0213 + -------------------------------------------- + LOOP: cpu time 17.0248: real time 17.1302 + + Broyden mixing: + rms(total) = 0.44342E-05 rms(broyden)= 0.44282E-05 + rms(prec ) = 0.49567E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2197 + 2.9360 2.5842 2.2614 2.0015 1.4465 1.1278 0.9146 0.9146 0.7752 0.7752 + 0.8169 0.7819 0.6691 0.6691 0.5453 0.2958 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257442 + -V(xc)+E(xc) XCENC = 2.12832021 + PAW double counting = 1.11952414 -1.17239954 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96653420 + --------------------------------------------------- + free energy TOTEN = -17.42366381 eV + + energy without entropy = -17.42366381 + + +----------------------------------------- Iteration 3( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4741: real time 0.4776 + HAMIL1: cpu time 3.0889: real time 3.1083 + LRDIAG: cpu time 1.7547: real time 1.7685 + LRDIIS: cpu time 9.3679: real time 9.4244 + LRDIAG: cpu time 1.7009: real time 1.7160 + MIXING: cpu time 0.0215: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 17.0848: real time 17.1975 + + Broyden mixing: + rms(total) = 0.45359E-05 rms(broyden)= 0.45311E-05 + rms(prec ) = 0.49203E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1627 + 2.9314 2.6096 2.2652 1.9705 1.4839 1.1189 0.9126 0.9126 0.7898 0.7898 + 0.7824 0.7824 0.6435 0.6435 0.4933 0.4330 0.2036 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257462 + -V(xc)+E(xc) XCENC = 2.12832042 + PAW double counting = 1.11952316 -1.17239864 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96645101 + --------------------------------------------------- + free energy TOTEN = -17.42358069 eV + + energy without entropy = -17.42358069 + + +----------------------------------------- Iteration 3( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4732: real time 0.4764 + HAMIL1: cpu time 2.9557: real time 2.9735 + LRDIAG: cpu time 1.5993: real time 1.6089 + LRDIIS: cpu time 8.7230: real time 8.7756 + LRDIAG: cpu time 1.6672: real time 1.6776 + MIXING: cpu time 0.0225: real time 0.0227 + -------------------------------------------- + LOOP: cpu time 16.1793: real time 16.2772 + + Broyden mixing: + rms(total) = 0.43524E-05 rms(broyden)= 0.43484E-05 + rms(prec ) = 0.47637E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1267 + 2.9401 2.5860 2.2737 2.0199 1.4494 1.1271 0.9069 0.9069 0.8507 0.8507 + 0.8173 0.7506 0.6743 0.6743 0.5349 0.3884 0.3884 0.1408 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257482 + -V(xc)+E(xc) XCENC = 2.12832043 + PAW double counting = 1.11952333 -1.17239885 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96654366 + --------------------------------------------------- + free energy TOTEN = -17.42367357 eV + + energy without entropy = -17.42367357 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : 0.302 -0.000 36.886 + dielectric tensor component 3 : 0.044 -0.000 6.369 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.1097: real time 0.1102 + FORNL : cpu time 1.9719: real time 1.9842 + STRESS: cpu time 5.7791: real time 5.8155 + FORCOR: cpu time 0.3016: real time 0.3034 + OFIELD: cpu time 0.0014: real time 0.0014 + FORLOC: cpu time 0.1091: real time 0.1096 + FORNL : cpu time 1.9477: real time 1.9599 + STRESS: cpu time 5.7609: real time 5.7969 + FORCOR: cpu time 0.2989: real time 0.3006 + OFIELD: cpu time 0.0011: real time 0.0011 + FORNLD: cpu time 6.1512: real time 6.1887 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) + ----------------------------------------------------------------------------- + -0.18673 -0.00005 0.01749 ( -0.03930 0.00000 0.05024) + -0.00006 -0.19215 -0.00012 ( 0.00000 -0.03704 -0.00000) + 0.01753 -0.00018 0.07081 ( 0.05024 -0.00000 -0.05004) + + PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) + ----------------------------------------------------------------------------- + -0.00241 -0.00000 0.00023 + -0.00000 -0.00248 -0.00000 + 0.00023 -0.00000 0.00091 + + + POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) + 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-2.90146 + ion 54 + 1 -1.12796 -0.00628 -0.00347 + 2 0.00155 -5.53559 -0.00251 + 3 0.00014 -0.02086 -2.88760 + ion 55 + 1 -1.11401 0.00003 -0.00522 + 2 0.00001 -5.53433 -0.00000 + 3 -0.00047 -0.00004 -2.90296 + ion 56 + 1 -1.11823 0.11213 -0.01722 + 2 -0.01753 -5.56673 0.06426 + 3 -0.01941 -0.01874 -2.86451 + ion 57 + 1 -1.11823 -0.11216 -0.01721 + 2 0.01747 -5.56675 -0.06425 + 3 -0.01941 0.01871 -2.86453 + ion 58 + 1 -1.12450 -0.00003 -0.00889 + 2 0.00000 -5.52863 0.00009 + 3 -0.00543 0.00001 -2.89078 + ion 59 + 1 -1.10747 0.16343 -0.02341 + 2 0.25809 -5.41856 -0.05230 + 3 -0.03740 -0.04337 -2.88825 + ion 60 + 1 -1.10748 -0.16341 -0.02343 + 2 -0.25807 -5.41856 0.05237 + 3 -0.03740 0.04338 -2.88824 + ion 61 + 1 -1.12762 0.00001 -0.00121 + 2 -0.00006 -5.53711 0.00000 + 3 0.00110 -0.00003 -2.88778 + ion 62 + 1 -1.09863 0.04414 0.01078 + 2 -0.02120 -5.49240 -0.06362 + 3 -0.01772 0.04315 -2.92905 + ion 63 + 1 -1.09862 -0.04414 0.01075 + 2 0.02121 -5.49234 0.06376 + 3 -0.01776 -0.04311 -2.92906 + ion 64 + 1 -5.53052 -0.00001 0.00731 + 2 0.00002 -1.12221 0.00001 + 3 -0.00302 -0.00002 -2.89297 + ion 65 + 1 -5.52279 -0.00165 0.01843 + 2 0.00812 -1.12316 -0.00010 + 3 -0.01353 0.00076 -2.89334 + ion 66 + 1 -5.52280 0.00163 0.01843 + 2 -0.00812 -1.12317 0.00007 + 3 -0.01351 -0.00079 -2.89334 + ion 67 + 1 -5.53885 0.00001 -0.01716 + 2 -0.00003 -1.12292 0.00001 + 3 -0.00176 -0.00002 -2.88885 + ion 68 + 1 -5.51268 0.00789 -0.04831 + 2 -0.00940 -1.12407 0.00203 + 3 -0.00779 -0.00136 -2.87508 + ion 69 + 1 -5.51267 -0.00792 -0.04839 + 2 0.00942 -1.12409 -0.00206 + 3 -0.00777 0.00135 -2.87509 + ion 70 + 1 -5.53827 0.00000 -0.01504 + 2 -0.00001 -1.12019 -0.00002 + 3 0.00312 0.00000 -2.89851 + ion 71 + 1 -5.55633 0.00319 -0.03815 + 2 -0.00490 -1.12527 -0.00389 + 3 0.02107 -0.00868 -2.90266 + ion 72 + 1 -5.55634 -0.00315 -0.03813 + 2 0.00491 -1.12529 0.00386 + 3 0.02103 0.00863 -2.90264 + ion 73 + 1 -5.53543 0.00002 -0.01421 + 2 -0.00000 -1.12374 -0.00001 + 3 -0.00104 0.00000 -2.88961 + ion 74 + 1 -5.53323 -0.00334 -0.03524 + 2 0.00448 -1.11972 0.00301 + 3 -0.00383 -0.00275 -2.88027 + ion 75 + 1 -5.53325 0.00334 -0.03526 + 2 -0.00448 -1.11974 -0.00304 + 3 -0.00380 0.00272 -2.88026 + ion 76 + 1 -5.54521 -0.00001 0.00090 + 2 -0.00001 -1.12218 -0.00000 + 3 0.00126 -0.00000 -2.89169 + ion 77 + 1 -5.55519 -0.00044 -0.00534 + 2 -0.00853 -1.12427 -0.00219 + 3 0.00625 -0.00032 -2.88802 + ion 78 + 1 -5.55520 0.00049 -0.00537 + 2 0.00855 -1.12428 0.00219 + 3 0.00621 0.00029 -2.88802 + ion 79 + 1 -5.53283 0.00002 -0.01253 + 2 -0.00001 -1.12105 0.00000 + 3 -0.00032 -0.00003 -2.89744 + ion 80 + 1 -5.52859 -0.00490 -0.02900 + 2 0.00384 -1.12632 -0.00321 + 3 -0.00127 0.00236 -2.90527 + ion 81 + 1 -5.52856 0.00492 -0.02897 + 2 -0.00387 -1.12627 0.00321 + 3 -0.00128 -0.00235 -2.90526 + ion 82 + 1 -1.12015 0.00005 -0.00196 + 2 -0.00003 -5.53790 0.00000 + 3 -0.00306 0.00001 -2.89281 + ion 83 + 1 -1.11763 0.00837 -0.00560 + 2 -0.00659 -5.53706 -0.00150 + 3 -0.00989 0.00206 -2.89212 + ion 84 + 1 -1.11763 -0.00830 -0.00556 + 2 0.00662 -5.53707 0.00150 + 3 -0.00985 -0.00205 -2.89210 + ion 85 + 1 -1.11722 0.00001 -0.00236 + 2 0.00004 -5.54123 -0.00001 + 3 0.00126 0.00002 -2.89621 + ion 86 + 1 -1.11145 -0.07377 -0.03070 + 2 0.00349 -5.56609 -0.04316 + 3 0.00687 0.04772 -2.88567 + ion 87 + 1 -1.11143 0.07382 -0.03071 + 2 -0.00352 -5.56601 0.04314 + 3 0.00686 -0.04778 -2.88567 + ion 88 + 1 -1.13145 0.00003 -0.00593 + 2 0.00005 -5.53266 0.00000 + 3 0.00129 -0.00001 -2.89072 + ion 89 + 1 -1.14010 -0.11116 -0.04341 + 2 0.00426 -5.51112 0.03472 + 3 0.00565 -0.02874 -2.89192 + ion 90 + 1 -1.14013 0.11120 -0.04343 + 2 -0.00427 -5.51112 -0.03468 + 3 0.00564 0.02873 -2.89190 + ion 91 + 1 -1.12071 0.00047 0.00119 + 2 -0.00090 -5.53638 0.00034 + 3 0.00188 0.00038 -2.89365 + ion 92 + 1 -1.11917 -0.00000 -0.00641 + 2 0.00002 -5.53516 0.00000 + 3 0.00340 0.00002 -2.89138 + ion 93 + 1 -1.12072 -0.00047 0.00118 + 2 0.00090 -5.53643 -0.00034 + 3 0.00187 -0.00039 -2.89363 + ion 94 + 1 -1.11902 -0.01375 -0.00572 + 2 0.00051 -5.53160 0.00529 + 3 -0.00157 0.01276 -2.89810 + ion 95 + 1 -1.09578 0.00004 -0.08378 + 2 0.00002 -5.45929 0.00003 + 3 -0.00090 -0.00001 -2.83725 + ion 96 + 1 -1.11901 0.01379 -0.00572 + 2 -0.00052 -5.53160 -0.00529 + 3 -0.00157 -0.01277 -2.89811 + ion 97 + 1 -1.13003 -0.02113 -0.00820 + 2 0.00005 -5.54091 -0.00377 + 3 -0.00022 -0.01125 -2.88850 + ion 98 + 1 -1.15052 -0.00002 -0.12199 + 2 -0.00002 -5.59918 0.00000 + 3 0.00215 0.00000 -2.91649 + ion 99 + 1 -1.13004 0.02115 -0.00816 + 2 -0.00002 -5.54089 0.00385 + 3 -0.00022 0.01124 -2.88849 + ion 100 + 1 -5.53342 -0.00516 0.02462 + 2 0.00340 -1.12881 0.00389 + 3 0.00088 0.00108 -2.89305 + ion 101 + 1 -5.58307 0.00002 0.10330 + 2 0.00003 -1.12095 0.00000 + 3 0.04960 0.00001 -2.95363 + ion 102 + 1 -5.53340 0.00519 0.02464 + 2 -0.00335 -1.12881 -0.00391 + 3 0.00090 -0.00109 -2.89304 + ion 103 + 1 -5.55109 -0.00343 -0.00137 + 2 -0.00478 -1.12298 0.00129 + 3 -0.00679 0.00001 -2.89567 + ion 104 + 1 -5.53708 0.00001 -0.08670 + 2 -0.00001 -1.12152 0.00001 + 3 -0.03791 0.00002 -2.84376 + ion 105 + 1 -5.55109 0.00346 -0.00137 + 2 0.00480 -1.12298 -0.00130 + 3 -0.00682 -0.00001 -2.89567 + ion 106 + 1 -5.52769 -0.00727 0.02014 + 2 0.00110 -1.11950 -0.00244 + 3 0.00544 0.00029 -2.89310 + ion 107 + 1 -5.40392 0.00003 0.05882 + 2 0.00002 -1.12293 0.00004 + 3 0.04012 0.00002 -2.81453 + ion 108 + 1 -5.52771 0.00729 0.02013 + 2 -0.00105 -1.11949 0.00243 + 3 0.00545 -0.00028 -2.89312 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 2038.4643: real time 2075.6902 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 266724. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19555. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 2048.799 + User time (sec): 1975.644 + System time (sec): 73.155 + Elapsed time (sec): 2095.779 + + Maximum memory used (kb): 1090144. + Average memory used (kb): N/A + + Minor page faults: 2843865 + Major page faults: 18 + Voluntary context switches: 106642 diff --git a/test/data/TiO2/Ti5_m0.2y_OUTCAR b/test/data/TiO2/Ti5_m0.2y_OUTCAR new file mode 100644 index 0000000..8162b4e --- /dev/null +++ b/test/data/TiO2/Ti5_m0.2y_OUTCAR @@ -0,0 +1,8660 @@ + vasp.6.3.0 20Jan22 (build Mar 29 2022 16:24:06) complex + + executed on Bridges2 date 2023.01.10 17:42:34 + running on 32 total cores + distrk: each k-point on 4 cores, 8 groups + distr: one band on NCORE= 1 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ICHARG = 2 + LWAVE = .FALSE. + LCHARG = .FALSE. + LVTOT = .FALSE. + NCORE = 1 + KPAR = 8 + EDIFF = 1E-7 + NELM = 80 + PREC = Normal + LREAL = Auto + NELMIN = 4 + ENCUT = 400.0 eV + ISPIN = 1 + ISMEAR = 0 + SIGMA = 0.10 + NSW = 0 + LEPSILON = .TRUE. + LPEAD = .TRUE. + ISYM = 0 + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| For optimal performance we recommend to set | +| NCORE = 2 up to number-of-cores-per-socket | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient on modern | +| multi-core architectures or massively parallel machines. Do your | +| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | +| Unfortunately you need to use the default for GW and RPA | +| calculations (for HF NCORE is supported but not extensively tested | +| yet). | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + VRHFIN =Ti: d3 s1 + LEXCH = PE + EATOM = 1042.5995 eV, 76.6289 Ry + + TITEL = PAW_PBE Ti_pv 07Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 47.880; ZVAL = 10.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 222.335; ENMIN = 166.751 eV + RCLOC = 1.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 482.848 + DEXC = 0.000 + RMAX = 2.564 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.538 radius for radial grids + RDEPT = 1.952 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -4865.3608 2.0000 + 2 0 0.50 -533.1368 2.0000 + 2 1 1.50 -440.5031 6.0000 + 3 0 0.50 -59.3186 2.0000 + 3 1 1.50 -35.7012 6.0000 + 3 2 2.50 -1.9157 3.0000 + 4 0 0.50 -3.7291 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -35.7012140 23 2.300 + 1 -1.3605826 23 2.300 + 2 -1.9156996 23 2.500 + 2 -0.4063033 23 2.500 + 0 -3.7290856 23 2.500 + 0 20.4087390 23 2.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.51 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 10.129 4.216 0.12E-04 0.72E-04 0.60E-07 + 1 9 10.129 5.422 0.84E-04 0.21E-03 0.15E-06 + 2 8 10.129 72.084 0.33E-03 0.35E-04 0.17E-06 + 2 8 10.129 65.965 0.33E-03 0.37E-04 0.17E-06 + 0 9 10.129 41.531 0.17E-03 0.19E-03 0.81E-07 + 0 9 10.129 16.290 0.12E-03 0.14E-03 0.64E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 24.76 + optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry + Optimized for a Real-space Cutoff 1.38 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 + 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 + 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 + 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 + PAW_PBE Ti_pv 07Sep2000 : + energy of atom 1 EATOM=-1042.5995 + kinetic energy error for atom= 0.0037 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 2 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + + + POSCAR: Ti4 O8 + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.167 0.167 0.500- 56 1.94 55 1.94 40 1.94 37 1.94 100 2.00 46 2.00 31 3.06 28 3.06 + 11 3.06 10 3.06 + 2 0.167 0.500 0.500- 56 1.94 41 1.94 38 1.94 57 1.94 101 2.00 47 2.00 11 3.06 32 3.06 + 29 3.06 12 3.06 + 3 0.167 0.833 0.500- 57 1.94 42 1.94 39 1.94 55 1.94 102 2.00 48 2.00 12 3.06 33 3.06 + 30 3.06 10 3.06 + 4 0.500 0.167 0.500- 40 1.94 59 1.94 58 1.94 43 1.94 103 2.00 49 2.00 31 3.06 14 3.06 + 13 3.06 34 3.06 + 5 0.500 0.482 0.500- 59 1.74 41 1.95 44 1.95 104 2.01 50 2.01 60 2.13 14 2.94 32 3.07 + 35 3.07 + 6 0.500 0.833 0.500- 60 1.94 42 1.94 58 1.94 45 1.94 105 2.00 51 2.00 15 3.06 33 3.06 + 13 3.06 36 3.06 + 7 0.833 0.167 0.500- 43 1.94 62 1.94 61 1.94 37 1.94 106 2.00 52 2.00 34 3.06 17 3.06 + 16 3.06 28 3.06 + 8 0.833 0.500 0.500- 44 1.94 62 1.94 63 1.94 38 1.94 107 2.00 53 2.00 35 3.06 17 3.06 + 29 3.06 18 3.06 + 9 0.833 0.833 0.500- 63 1.94 45 1.94 61 1.94 39 1.94 108 2.00 54 2.00 36 3.06 18 3.06 + 30 3.06 16 3.06 + 10 0.167 0.000 0.750- 67 1.94 64 1.94 46 1.94 48 1.94 73 2.00 55 2.00 22 3.06 19 3.06 + 1 3.06 3 3.06 + 11 0.167 0.333 0.750- 47 1.94 46 1.94 68 1.94 65 1.94 74 2.00 56 2.00 2 3.06 23 3.06 + 20 3.06 1 3.06 + 12 0.167 0.667 0.750- 48 1.94 69 1.94 66 1.94 47 1.94 75 2.00 57 2.00 3 3.06 24 3.06 + 21 3.06 2 3.06 + 13 0.500 0.000 0.750- 67 1.94 49 1.94 51 1.94 70 1.94 76 2.00 58 2.00 22 3.06 4 3.06 + 25 3.06 6 3.06 + 14 0.500 0.333 0.750- 50 1.94 68 1.94 49 1.94 71 1.94 77 2.00 59 2.00 5 2.94 23 3.06 + 4 3.06 26 3.06 + 15 0.500 0.667 0.750- 51 1.94 69 1.94 50 1.94 72 1.94 78 2.00 60 2.00 6 3.06 24 3.06 + 27 3.06 + 16 0.833 0.000 0.750- 70 1.94 52 1.94 64 1.94 54 1.94 79 2.00 61 2.00 25 3.06 7 3.06 + 19 3.06 9 3.06 + 17 0.833 0.333 0.750- 71 1.94 53 1.94 52 1.94 65 1.94 80 2.00 62 2.00 26 3.06 8 3.06 + 7 3.06 20 3.06 + 18 0.833 0.667 0.750- 54 1.94 72 1.94 66 1.94 53 1.94 81 2.00 63 2.00 27 3.06 9 3.06 + 21 3.06 8 3.06 + 19 0.000 0.000 0.000- 73 1.94 91 1.94 79 1.94 93 1.94 82 2.00 64 2.00 10 3.06 28 3.06 + 16 3.06 30 3.06 + 20 0.000 0.333 0.000- 92 1.94 74 1.94 91 1.94 80 1.94 83 2.00 65 2.00 29 3.06 11 3.06 + 28 3.06 17 3.06 + 21 0.000 0.667 0.000- 93 1.94 75 1.94 81 1.94 92 1.94 84 2.00 66 2.00 30 3.06 12 3.06 + 18 3.06 29 3.06 + 22 0.333 0.000 0.000- 76 1.94 73 1.94 94 1.94 96 1.94 85 2.00 67 2.00 13 3.06 10 3.06 + 31 3.06 33 3.06 + 23 0.333 0.333 0.000- 77 1.94 95 1.94 74 1.94 94 1.94 86 2.00 68 2.00 14 3.06 32 3.06 + 11 3.06 31 3.06 + 24 0.333 0.667 0.000- 96 1.94 78 1.94 75 1.94 95 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volume of cell : 1243.1447 + + direct lattice vectors reciprocal lattice vectors + 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 0.000000000 + 0.000000000 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 + 0.000000000 0.000000000 9.604574204 0.000000000 0.000000000 0.104117057 + + length of vectors + 11.376843452 11.376843452 9.604574204 0.087897843 0.087897843 0.104117057 + + position of ions in fractional coordinates (direct lattice) + 0.166666672 0.166666672 0.500000000 + 0.166666672 0.500000000 0.500000000 + 0.166666672 0.833333313 0.500000000 + 0.500000000 0.166666672 0.500000000 + 0.500000000 0.482420431 0.500000000 + 0.500000000 0.833333313 0.500000000 + 0.833333313 0.166666672 0.500000000 + 0.833333313 0.500000000 0.500000000 + 0.833333313 0.833333313 0.500000000 + 0.166666672 0.000000000 0.750000000 + 0.166666672 0.333333343 0.750000000 + 0.166666672 0.666666687 0.750000000 + 0.500000000 0.000000000 0.750000000 + 0.500000000 0.333333343 0.750000000 + 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0.052058529 0.000000000 0.000000000 0.500000000 + + Length of vectors + 0.043948922 0.043948922 0.052058529 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.500000000 0.500000000 0.500000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + -0.250000 -0.250000 0.250000 2.000000 + 0.250000 -0.250000 0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.021974 0.021974 0.026029 2.000000 + -0.021974 0.021974 0.026029 2.000000 + -0.021974 -0.021974 0.026029 2.000000 + 0.021974 -0.021974 0.026029 2.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 8 k-points in 1st BZ + the following 8 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.250000 0.250000 0.250000 0.12500000 1 t-inv F + -0.250000 0.250000 0.250000 0.12500000 2 t-inv F + -0.250000 -0.250000 0.250000 0.12500000 3 t-inv F + 0.250000 -0.250000 0.250000 0.12500000 4 t-inv F + -0.250000 -0.250000 -0.250000 0.12500000 1 t-inv T + 0.250000 -0.250000 -0.250000 0.12500000 2 t-inv T + 0.250000 0.250000 -0.250000 0.12500000 3 t-inv T + -0.250000 0.250000 -0.250000 0.12500000 4 t-inv T + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 476 + number of dos NEDOS = 301 number of ions NIONS = 108 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 150528 + max r-space proj IRMAX = 1791 max aug-charges IRDMAX= 4900 + dimension x,y,z NGX = 56 NGY = 56 NGZ = 48 + dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 96 + support grid NGXF= 112 NGYF= 112 NGZF= 96 + ions per type = 36 72 + NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.31 a.u. + NGXF,Y,Z is equivalent to a cutoff of 16.37, 16.37, 16.62 a.u. + + SYSTEM = unknown system + POSCAR = Ti4 O8 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.55 18.55 15.66*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 80; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00050 -0.00050 + Ionic relaxation + EDIFFG = 0.1E-05 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.296E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 47.88 16.00 + Ionic Valenz + ZVAL = 10.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 792.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.53E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 11.51 77.68 + Fermi-wavevector in a.u.,A,eV,Ry = 1.408670 2.662001 26.998745 1.984352 + Thomas-Fermi vector in A = 2.530804 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= T determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + PEAD related settings: + LPEAD = T switch on PEAD + IPEAD = 4 finite difference order for dpsi/dk + LCALCPOL = F calculate macroscopic polarization + LCALCEPS = F calculate dielectric tensor + EFIELD_PEAD= 0.0000 0.0000 0.0000 + SKIP_EDOTP = F + LRPA = F + SKIP_SCF = F + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 80 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of 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plane-waves: 22590 + maximum index in each direction: + IXMAX= 18 IYMAX= 18 IZMAX= 15 + IXMIN= -18 IYMIN= -18 IZMIN= -15 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 266724. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19555. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + INWAV: cpu time 0.0001: real time 0.0001 + Broyden mixing: mesh for mixing (old mesh) + NGX = 37 NGY = 37 NGZ = 31 + (NGX =112 NGY =112 NGZ = 96) + gives a total of 42439 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 792.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1743 + Maximum index for augmentation-charges 1189 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.165 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 1.0538: real time 1.0592 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.1150: real time 0.1165 + SETDIJ: cpu time 0.0979: real time 0.0984 + EDDAV: cpu time 12.6698: real time 12.7473 + DOS: cpu time 0.0028: real time 0.0029 + -------------------------------------------- + LOOP: cpu time 12.8855: real time 12.9652 + + eigenvalue-minimisations : 3824 + total energy-change (2. order) : 0.1156053E+05 (-0.3305769E+05) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18845.50372411 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405856 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.16703652 + eigenvalues EBANDS = 3588.78906605 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 11560.52867844 eV + + energy without entropy = 11560.69571497 energy(sigma->0) = 11560.61219670 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 13.3188: real time 13.3732 + DOS: cpu time 0.0024: real time 0.0025 + -------------------------------------------- + LOOP: cpu time 13.3213: real time 13.3756 + + eigenvalue-minimisations : 3808 + total energy-change (2. order) :-0.9987217E+04 (-0.9556257E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18845.50372411 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405856 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.28822369 + eigenvalues EBANDS = -6398.30708486 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 1573.31134037 eV + + energy without entropy = 1573.59956406 energy(sigma->0) = 1573.45545221 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 15.7286: real time 15.7927 + DOS: cpu time 0.0021: real time 0.0021 + -------------------------------------------- + LOOP: cpu time 15.7308: real time 15.7948 + + eigenvalue-minimisations : 4416 + total energy-change (2. order) :-0.2641374E+04 (-0.2570010E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18845.50372411 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405856 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9039.96975554 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1068.06310662 eV + + energy without entropy = -1068.06310662 energy(sigma->0) = -1068.06310662 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 17.1514: real time 17.2204 + DOS: cpu time 0.0020: real time 0.0020 + -------------------------------------------- + LOOP: cpu time 17.1534: real time 17.2224 + + eigenvalue-minimisations : 5080 + total energy-change (2. order) :-0.2046898E+03 (-0.2035503E+03) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18845.50372411 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405856 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9244.65954629 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1272.75289738 eV + + energy without entropy = -1272.75289738 energy(sigma->0) = -1272.75289738 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 16.6588: real time 16.7468 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.2107: real time 0.2127 + MIXING: cpu time 0.0198: real time 0.0200 + -------------------------------------------- + LOOP: cpu time 16.8916: real time 16.9817 + + eigenvalue-minimisations : 4984 + total energy-change (2. order) :-0.5435395E+01 (-0.5422650E+01) + number of electron 792.0003053 magnetization + augmentation part 202.2572515 magnetization + + Broyden mixing: + rms(total) = 0.17278E+02 rms(broyden)= 0.17276E+02 + rms(prec ) = 0.19211E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18845.50372411 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.91405856 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9250.09494135 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1278.18829243 eV + + energy without entropy = -1278.18829243 energy(sigma->0) = -1278.18829243 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.1141: real time 0.1150 + SETDIJ: cpu time 0.0910: real time 0.0913 + EDDAV: cpu time 15.9240: real time 15.9872 + DOS: cpu time 0.0024: real time 0.0024 + CHARGE: cpu time 0.2119: real time 0.2142 + MIXING: cpu time 0.0149: real time 0.0201 + -------------------------------------------- + LOOP: cpu time 16.3583: real time 16.4301 + + eigenvalue-minimisations : 4976 + total energy-change (2. order) : 0.3022725E+03 (-0.1974765E+03) + number of electron 792.0002455 magnetization + augmentation part 214.1485495 magnetization + + Broyden mixing: + rms(total) = 0.53236E+01 rms(broyden)= 0.53186E+01 + rms(prec ) = 0.58502E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9664 + 0.9664 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -19070.55090549 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3337.94569955 + PAW double counting = 68294.49352911 -68526.82335569 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8648.17662883 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -975.91583750 eV + + energy without entropy = -975.91583750 energy(sigma->0) = -975.91583750 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.1125: real time 0.1132 + SETDIJ: cpu time 0.0916: real time 0.0920 + EDDAV: cpu time 17.6872: real time 17.7633 + DOS: cpu time 0.0027: real time 0.0028 + CHARGE: cpu time 0.2152: real time 0.2178 + MIXING: cpu time 0.0205: real time 0.0219 + -------------------------------------------- + LOOP: cpu time 18.1298: real time 18.2109 + + eigenvalue-minimisations : 5336 + total energy-change (2. order) : 0.4150823E+01 (-0.2877181E+02) + number of electron 792.0002649 magnetization + augmentation part 207.3322072 magnetization + + Broyden mixing: + rms(total) = 0.46133E+01 rms(broyden)= 0.46130E+01 + rms(prec ) = 0.48069E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8410 + 0.7374 2.9446 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18914.86234983 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3318.78854971 + PAW double counting = 75326.02213379 -75569.31047268 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8769.59869903 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -971.76501419 eV + + energy without entropy = -971.76501419 energy(sigma->0) = -971.76501419 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.1137: real time 0.1145 + SETDIJ: cpu time 0.0988: real time 0.0992 + EDDAV: cpu time 17.4156: real time 17.4901 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.2085: real time 0.2105 + MIXING: cpu time 0.0196: real time 0.0197 + -------------------------------------------- + LOOP: cpu time 17.8585: real time 17.9362 + + eigenvalue-minimisations : 5000 + total energy-change (2. order) : 0.1485323E-01 (-0.1100862E+02) + number of electron 792.0002583 magnetization + augmentation part 215.5568456 magnetization + + Broyden mixing: + rms(total) = 0.33526E+01 rms(broyden)= 0.33524E+01 + rms(prec ) = 0.36508E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2326 + 2.1660 0.9317 0.6000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18538.62584372 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3304.06170846 + PAW double counting = 93940.71360459 -94256.06017246 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9059.03528166 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -971.75016096 eV + + energy without entropy = -971.75016096 energy(sigma->0) = -971.75016096 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.1122: real time 0.1133 + SETDIJ: cpu time 0.0841: real time 0.0844 + EDDAV: cpu time 16.5809: real time 16.6549 + DOS: cpu time 0.0024: real time 0.0024 + CHARGE: cpu time 0.2126: real time 0.2146 + MIXING: cpu time 0.0209: real time 0.0219 + -------------------------------------------- + LOOP: cpu time 17.0132: real time 17.0916 + + eigenvalue-minimisations : 5048 + total energy-change (2. order) : 0.5504393E+01 (-0.3440501E+01) + number of electron 792.0002631 magnetization + augmentation part 211.4772735 magnetization + + Broyden mixing: + rms(total) = 0.26545E+00 rms(broyden)= 0.26473E+00 + rms(prec ) = 0.29217E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1231 + 2.1746 0.8363 0.8363 0.6454 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18682.81114001 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3308.94035081 + PAW double counting = 88686.76079980 -88983.00425985 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8933.32734234 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.24576775 eV + + energy without entropy = -966.24576775 energy(sigma->0) = -966.24576775 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.1109: real time 0.1116 + SETDIJ: cpu time 0.0948: real time 0.0951 + EDDAV: cpu time 16.8792: real time 16.9512 + DOS: cpu time 0.0024: real time 0.0024 + CHARGE: cpu time 0.2104: real time 0.2124 + MIXING: cpu time 0.0196: real time 0.0197 + -------------------------------------------- + LOOP: cpu time 17.3172: real time 17.3925 + + eigenvalue-minimisations : 5272 + total energy-change (2. order) :-0.3489356E-01 (-0.8173056E-01) + number of electron 792.0002625 magnetization + augmentation part 211.5158963 magnetization + + Broyden mixing: + rms(total) = 0.20944E+00 rms(broyden)= 0.20938E+00 + rms(prec ) = 0.22631E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2871 + 2.4601 1.7387 1.0608 0.6514 0.5244 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18704.94459728 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3310.53823905 + PAW double counting = 88875.85994766 -89174.38296315 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8910.54711144 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28066130 eV + + energy without entropy = -966.28066130 energy(sigma->0) = -966.28066130 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.1112: real time 0.1123 + SETDIJ: cpu time 0.0941: real time 0.0945 + EDDAV: cpu time 15.3287: real time 15.3949 + DOS: cpu time 0.0019: real time 0.0019 + CHARGE: cpu time 0.2081: real time 0.2090 + MIXING: cpu time 0.0231: real time 0.0232 + -------------------------------------------- + LOOP: cpu time 15.7671: real time 15.8358 + + eigenvalue-minimisations : 4480 + total energy-change (2. order) :-0.6108448E-01 (-0.4602639E-01) + number of electron 792.0002616 magnetization + augmentation part 211.4947608 magnetization + + Broyden mixing: + rms(total) = 0.21486E+00 rms(broyden)= 0.21483E+00 + rms(prec ) = 0.25936E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2627 + 2.5343 1.8342 1.0145 1.0145 0.5893 0.5893 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18745.87490265 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3313.38969291 + PAW double counting = 89291.53955669 -89594.15002725 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8868.44188933 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.34174578 eV + + energy without entropy = -966.34174578 energy(sigma->0) = -966.34174578 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.1121: real time 0.1128 + SETDIJ: cpu time 0.0915: real time 0.0919 + EDDAV: cpu time 17.8516: real time 17.9273 + DOS: cpu time 0.0020: real time 0.0021 + CHARGE: cpu time 0.2086: real time 0.2097 + MIXING: cpu time 0.0241: real time 0.0242 + -------------------------------------------- + LOOP: cpu time 18.2900: real time 18.3679 + + eigenvalue-minimisations : 5256 + total energy-change (2. order) : 0.5497096E-01 (-0.4895867E-01) + number of electron 792.0002625 magnetization + augmentation part 211.1930407 magnetization + + Broyden mixing: + rms(total) = 0.52950E-01 rms(broyden)= 0.52830E-01 + rms(prec ) = 0.61480E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2300 + 2.5859 1.5383 1.5383 1.0033 0.7827 0.5806 0.5806 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18742.67191881 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.73660312 + PAW double counting = 89330.41068290 -89632.23269966 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.72526623 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28677482 eV + + energy without entropy = -966.28677482 energy(sigma->0) = -966.28677482 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.1113: real time 0.1124 + SETDIJ: cpu time 0.0937: real time 0.0940 + EDDAV: cpu time 17.5752: real time 17.6498 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.2074: real time 0.2083 + MIXING: cpu time 0.0239: real time 0.0240 + -------------------------------------------- + LOOP: cpu time 18.0129: real time 18.0901 + + eigenvalue-minimisations : 5312 + total energy-change (2. order) : 0.6378434E-03 (-0.1822708E-02) + number of electron 792.0002624 magnetization + augmentation part 211.2395658 magnetization + + Broyden mixing: + rms(total) = 0.22302E-01 rms(broyden)= 0.22292E-01 + rms(prec ) = 0.26646E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1930 + 2.6029 1.7282 1.7282 0.9394 0.6929 0.6929 0.5353 0.6245 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18742.51772172 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.76618123 + PAW double counting = 89366.79484978 -89668.60124025 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.92402987 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28613698 eV + + energy without entropy = -966.28613698 energy(sigma->0) = -966.28613698 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.1125: real time 0.1133 + SETDIJ: cpu time 0.0939: real time 0.0947 + EDDAV: cpu time 17.0626: real time 17.1355 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.2033: real time 0.2042 + MIXING: cpu time 0.0221: real time 0.0221 + -------------------------------------------- + LOOP: cpu time 17.4961: real time 17.5716 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) : 0.2472957E-03 (-0.1491210E-03) + number of electron 792.0002623 magnetization + augmentation part 211.2484356 magnetization + + Broyden mixing: + rms(total) = 0.12157E-01 rms(broyden)= 0.12156E-01 + rms(prec ) = 0.14230E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2315 + 2.5726 1.8639 1.8639 1.0461 0.9701 0.9701 0.5729 0.5729 0.6515 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18743.53304577 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.83523872 + PAW double counting = 89361.37112148 -89663.09365135 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.06137661 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28588968 eV + + energy without entropy = -966.28588968 energy(sigma->0) = -966.28588968 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.1116: real time 0.1127 + SETDIJ: cpu time 0.0813: real time 0.0816 + EDDAV: cpu time 17.3761: real time 17.4506 + DOS: cpu time 0.0022: real time 0.0022 + CHARGE: cpu time 0.2121: real time 0.2130 + MIXING: cpu time 0.0250: real time 0.0250 + -------------------------------------------- + LOOP: cpu time 17.8083: real time 17.8851 + + eigenvalue-minimisations : 5312 + total energy-change (2. order) :-0.1083425E-03 (-0.9369117E-04) + number of electron 792.0002623 magnetization + augmentation part 211.2407698 magnetization + + Broyden mixing: + rms(total) = 0.91855E-02 rms(broyden)= 0.91823E-02 + rms(prec ) = 0.11061E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2295 + 2.6903 2.1582 2.1582 0.8991 0.8991 0.8875 0.8875 0.5837 0.5837 0.5471 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18744.81349165 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.89652604 + PAW double counting = 89340.19195433 -89641.72615209 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8870.03065849 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28599803 eV + + energy without entropy = -966.28599803 energy(sigma->0) = -966.28599803 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.1127: real time 0.1139 + SETDIJ: cpu time 0.0910: real time 0.0914 + EDDAV: cpu time 18.1044: real time 18.1822 + DOS: cpu time 0.0021: real time 0.0021 + CHARGE: cpu time 0.2053: real time 0.2067 + MIXING: cpu time 0.0246: real time 0.0251 + -------------------------------------------- + LOOP: cpu time 18.5402: real time 18.6213 + + eigenvalue-minimisations : 5264 + total energy-change (2. order) : 0.3597984E-04 (-0.1021867E-03) + number of electron 792.0002623 magnetization + augmentation part 211.2552383 magnetization + + Broyden mixing: + rms(total) = 0.48382E-02 rms(broyden)= 0.48352E-02 + rms(prec ) = 0.55270E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1968 + 2.7614 2.4342 1.9164 0.9609 0.9609 0.7905 0.7905 0.8086 0.5845 0.5845 + 0.5728 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18745.43119507 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.94304175 + PAW double counting = 89339.42690368 -89640.90793004 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.51260621 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28596205 eV + + energy without entropy = -966.28596205 energy(sigma->0) = -966.28596205 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.1129: real time 0.1140 + SETDIJ: cpu time 0.0961: real time 0.0965 + EDDAV: cpu time 17.8672: real time 17.9472 + DOS: cpu time 0.0023: real time 0.0023 + CHARGE: cpu time 0.2084: real time 0.2098 + MIXING: cpu time 0.0237: real time 0.0238 + -------------------------------------------- + LOOP: cpu time 18.3106: real time 18.3936 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) : 0.4362388E-05 (-0.1268712E-04) + number of electron 792.0002623 magnetization + augmentation part 211.2529031 magnetization + + Broyden mixing: + rms(total) = 0.27678E-02 rms(broyden)= 0.27663E-02 + rms(prec ) = 0.33238E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1708 + 2.8460 2.4575 1.8458 1.0444 1.0444 0.8778 0.8778 0.6713 0.6713 0.6231 + 0.5755 0.5151 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18745.75019668 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.95928162 + PAW double counting = 89335.11207863 -89636.57918659 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.22375852 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28595768 eV + + energy without entropy = -966.28595768 energy(sigma->0) = -966.28595768 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 0.1119: real time 0.1132 + SETDIJ: cpu time 0.0872: real time 0.0876 + EDDAV: cpu time 17.1615: real time 17.2363 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.2076: real time 0.2085 + MIXING: cpu time 0.0213: real time 0.0214 + -------------------------------------------- + LOOP: cpu time 17.5913: real time 17.6686 + + eigenvalue-minimisations : 5328 + total energy-change (2. order) : 0.2795365E-05 (-0.2103764E-05) + number of electron 792.0002623 magnetization + augmentation part 211.2519653 magnetization + + Broyden mixing: + rms(total) = 0.18553E-02 rms(broyden)= 0.18550E-02 + rms(prec ) = 0.22493E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1819 + 2.9451 2.4368 1.7984 1.3422 1.1163 0.9168 0.9168 0.7899 0.7899 0.6590 + 0.5721 0.5721 0.5089 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18745.83211085 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.96172346 + PAW double counting = 89334.09084351 -89635.55655542 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.14567944 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28595489 eV + + energy without entropy = -966.28595489 energy(sigma->0) = -966.28595489 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 0.1121: real time 0.1128 + SETDIJ: cpu time 0.0773: real time 0.0776 + EDDAV: cpu time 17.3348: real time 17.4101 + DOS: cpu time 0.0019: real time 0.0019 + CHARGE: cpu time 0.2114: real time 0.2123 + MIXING: cpu time 0.0255: real time 0.0255 + -------------------------------------------- + LOOP: cpu time 17.7629: real time 17.8402 + + eigenvalue-minimisations : 5416 + total energy-change (2. order) : 0.7099879E-07 (-0.5659125E-06) + number of electron 792.0002623 magnetization + augmentation part 211.2511432 magnetization + + Broyden mixing: + rms(total) = 0.14687E-02 rms(broyden)= 0.14686E-02 + rms(prec ) = 0.17717E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1732 + 2.9154 2.5092 1.8103 1.8103 0.8338 0.8338 0.8959 0.8959 0.9226 0.7963 + 0.5798 0.5798 0.5614 0.4800 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48582.67992463 + -Hartree energ DENC = -18745.90595283 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.96409028 + PAW double counting = 89333.86916302 -89635.33795398 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.07112515 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.28595482 eV + + energy without entropy = -966.28595482 energy(sigma->0) = -966.28595482 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 20) --------------------------------------- + + + POTLOK: cpu time 0.1129: real time 0.1141 + SETDIJ: cpu time 0.0918: real time 0.0922 + EDDAV: cpu time 17.6879: real time 17.7657 + DOS: cpu time 0.0020: real time 0.0020 + CHARGE: cpu time 0.2113: real time 0.2122 + MIXING: cpu time 0.0276: real time 0.0277 + -------------------------------------------- + LOOP: cpu time 18.1335: real time 18.2140 + + eigenvalue-minimisations : 5200 + total energy-change (2. order) : 0.2758694E-05 (-0.9798633E-06) + number of electron 792.0002623 magnetization + augmentation part 211.2496659 magnetization + + Broyden mixing: + rms(total) = 0.39446E-03 rms(broyden)= 0.39398E-03 + rms(prec ) = 0.46916E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1783 + 2.9358 2.5238 1.8995 1.8995 0.9473 0.9293 0.9293 0.8830 0.8830 0.7999 + 0.7999 0.5844 0.5844 0.5922 0.4826 + + Free energy 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+-------------------------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| Linear response in principle supports LREAL = Auto (or | +| LREAL=.TRUE.). However, in some cases we have found that the | +| real-space projection is not sufficiently accurate. | +| I strongly recommend that you switch it off by setting | +| LREAL=.FALSE. | +| | + ----------------------------------------------------------------------------- + + Linear response reoptimize wavefunctions + Linear response to external field (no local field effect), progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.4410: real time 0.4431 + HAMIL1: cpu time 6.3752: real time 16.1131 + LRDIAG: cpu time 1.1299: real time 1.1635 + LRDIIS: cpu time 5.2873: real time 5.3132 + LRDIAG: cpu time 1.1004: real time 1.1060 + -------------------------------------------- + LOOP: cpu time 14.8702: real time 24.6784 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.01662197 + --------------------------------------------------- + free energy TOTEN = -17.01662197 eV + + energy without entropy = -17.01662197 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4002: real time 0.4030 + HAMIL1: cpu time 2.3356: real time 2.3466 + LRDIAG: cpu time 1.1096: real time 1.1147 + LRDIIS: cpu time 3.9488: real time 3.9673 + LRDIAG: cpu time 1.1037: real time 1.1086 + -------------------------------------------- + LOOP: cpu time 9.2307: real time 9.2748 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.59114968 + --------------------------------------------------- + free energy TOTEN = -20.59114968 eV + + energy without entropy = -20.59114968 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4048: real time 0.4066 + HAMIL1: cpu time 2.1569: real time 2.1670 + LRDIAG: cpu time 1.1157: real time 1.1208 + LRDIIS: cpu time 4.0332: real time 4.0523 + LRDIAG: cpu time 1.0982: real time 1.1031 + -------------------------------------------- + LOOP: cpu time 9.1235: real time 9.1662 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97086479 + --------------------------------------------------- + free energy TOTEN = -20.97086479 eV + + energy without entropy = -20.97086479 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4076: real time 0.4094 + HAMIL1: cpu time 2.4136: real time 2.4248 + LRDIAG: cpu time 1.1118: real time 1.1168 + LRDIIS: cpu time 4.9155: real time 4.9386 + LRDIAG: cpu time 1.0999: real time 1.1049 + -------------------------------------------- + LOOP: cpu time 10.3149: real time 10.3629 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98863760 + --------------------------------------------------- + free energy TOTEN = -20.98863760 eV + + energy without entropy = -20.98863760 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4075: real time 0.4093 + HAMIL1: 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1.1069 + -------------------------------------------- + LOOP: cpu time 10.8063: real time 10.8568 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99103556 + --------------------------------------------------- + free energy TOTEN = -20.99103556 eV + + energy without entropy = -20.99103556 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4125: real time 0.4143 + HAMIL1: cpu time 2.3832: real time 2.3943 + LRDIAG: cpu time 1.1171: real time 1.1222 + LRDIIS: cpu time 4.8801: real time 4.9027 + LRDIAG: cpu time 1.1016: real time 1.1065 + -------------------------------------------- + LOOP: cpu time 10.2067: real time 10.2539 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99104283 + --------------------------------------------------- + free energy TOTEN = -20.99104283 eV + + energy without entropy = -20.99104283 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3828: real time 0.3845 + HAMIL1: cpu time 2.2746: real time 2.2850 + LRDIAG: cpu time 1.1159: real time 1.1209 + LRDIIS: cpu time 5.3267: real time 5.3518 + LRDIAG: cpu time 1.1088: real time 1.1138 + -------------------------------------------- + LOOP: cpu time 10.5439: real time 10.5930 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99104381 + --------------------------------------------------- + free energy TOTEN = -20.99104381 eV + + energy without entropy = -20.99104381 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4183: real time 0.4202 + HAMIL1: cpu time 2.3340: real time 2.3448 + LRDIAG: cpu time 1.1222: real time 1.1274 + LRDIIS: cpu time 6.0898: real time 6.1177 + LRDIAG: cpu time 1.1038: real time 1.1085 + -------------------------------------------- + LOOP: cpu time 11.3425: real time 11.3946 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99104405 + --------------------------------------------------- + free energy TOTEN = -20.99104405 eV + + energy without entropy = -20.99104405 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3836: real time 0.3853 + HAMIL1: cpu time 2.1314: real time 2.1412 + LRDIAG: cpu time 1.1105: real time 1.1155 + LRDIIS: cpu time 6.1660: real time 6.1950 + LRDIAG: cpu time 1.1003: real time 1.1053 + -------------------------------------------- + LOOP: cpu time 11.2054: real time 11.2575 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99104409 + --------------------------------------------------- + free energy TOTEN = -20.99104409 eV + + energy without entropy = -20.99104409 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 41.982 -0.000 -0.000 + dielectric tensor component 1 : 7.111 -0.000 -0.000 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.6935: real time 0.7803 + HAMIL1: cpu time 3.2137: real time 3.3431 + LRDIAG: cpu time 1.1235: real time 1.1335 + LRDIIS: cpu time 4.8001: real time 5.0719 + LRDIAG: cpu time 1.1037: real time 1.1088 + -------------------------------------------- + LOOP: cpu time 11.3314: real time 11.8370 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.96740675 + --------------------------------------------------- + free energy TOTEN = -16.96740675 eV + + energy without entropy = -16.96740675 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4162: real time 0.4181 + HAMIL1: cpu time 2.4080: real time 2.4190 + LRDIAG: cpu time 1.1173: real time 1.1224 + LRDIIS: cpu time 4.0223: real time 4.0409 + LRDIAG: cpu time 1.1023: real time 1.1072 + -------------------------------------------- + LOOP: cpu time 9.4497: real time 9.4932 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.56206958 + --------------------------------------------------- + free energy TOTEN = -20.56206958 eV + + energy without entropy = -20.56206958 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4246: real time 0.4264 + HAMIL1: cpu time 2.4880: real time 2.4993 + LRDIAG: cpu time 1.1162: real time 1.1212 + LRDIIS: cpu time 4.2118: real time 4.2314 + LRDIAG: cpu time 1.0969: real time 1.1017 + -------------------------------------------- + LOOP: cpu time 9.6745: real time 9.7188 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.95999877 + --------------------------------------------------- + free energy TOTEN = -20.95999877 eV + + energy without entropy = -20.95999877 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3970: real time 0.3989 + HAMIL1: cpu time 2.2780: real time 2.2883 + LRDIAG: cpu time 1.1106: real time 1.1156 + LRDIIS: cpu time 4.7972: real time 4.8193 + LRDIAG: cpu time 1.1026: real time 1.1075 + -------------------------------------------- + LOOP: cpu time 10.0560: real time 10.1023 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97739321 + --------------------------------------------------- + free energy TOTEN = -20.97739321 eV + + energy without entropy = -20.97739321 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4091: real time 0.4108 + HAMIL1: cpu time 2.3412: real time 2.3517 + LRDIAG: cpu time 1.1177: real time 1.1228 + LRDIIS: cpu time 4.9216: real time 4.9447 + LRDIAG: cpu time 1.1067: real time 1.1119 + -------------------------------------------- + LOOP: cpu time 10.2329: real time 10.2803 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97962385 + --------------------------------------------------- + free energy TOTEN = -20.97962385 eV + + energy without entropy = -20.97962385 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4166: real time 0.4183 + HAMIL1: cpu time 2.3596: real time 2.3703 + LRDIAG: cpu time 1.1209: real time 1.1259 + LRDIIS: cpu time 4.7485: real time 4.7701 + LRDIAG: cpu time 1.0966: real time 1.1013 + -------------------------------------------- + LOOP: cpu time 10.0718: real time 10.1173 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97979693 + --------------------------------------------------- + free energy TOTEN = -20.97979693 eV + + energy without entropy = -20.97979693 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3877: real time 0.3894 + HAMIL1: cpu time 2.2407: real time 2.2508 + LRDIAG: cpu time 1.1141: real time 1.1191 + LRDIIS: cpu time 4.8753: real time 4.8980 + LRDIAG: cpu time 1.1064: real time 1.1114 + -------------------------------------------- + LOOP: cpu time 10.0932: real time 10.1396 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97980528 + --------------------------------------------------- + free energy TOTEN = -20.97980528 eV + + energy without entropy = -20.97980528 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4099: real time 0.4118 + HAMIL1: cpu time 2.3833: real time 2.3943 + LRDIAG: cpu time 1.1160: real time 1.1211 + LRDIIS: cpu time 5.4583: real time 5.4832 + LRDIAG: cpu time 1.0969: real time 1.1018 + -------------------------------------------- + LOOP: cpu time 10.8514: real time 10.9010 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97980641 + --------------------------------------------------- + free energy TOTEN = -20.97980641 eV + + energy without entropy = -20.97980641 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4044: real time 0.4062 + HAMIL1: cpu time 2.3065: real time 2.3170 + LRDIAG: cpu time 1.1150: real time 1.1201 + LRDIIS: cpu time 6.1211: real time 6.1495 + LRDIAG: cpu time 1.1055: real time 1.1105 + -------------------------------------------- + LOOP: cpu time 11.4623: real time 11.5152 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97980666 + --------------------------------------------------- + free energy TOTEN = -20.97980666 eV + + energy without entropy = -20.97980666 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4185: real time 0.4203 + HAMIL1: cpu time 2.3061: real time 2.3167 + LRDIAG: cpu time 1.1179: real time 1.1229 + LRDIIS: cpu time 6.0592: real time 6.0871 + LRDIAG: cpu time 1.1052: real time 1.1102 + -------------------------------------------- + LOOP: cpu time 11.3338: real time 11.3858 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.97980670 + --------------------------------------------------- + free energy TOTEN = -20.97980670 eV + + energy without entropy = -20.97980670 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : 0.000 41.960 -0.250 + dielectric tensor component 2 : 0.000 7.108 -0.036 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.5399: real time 0.5425 + HAMIL1: cpu time 2.8195: real time 3.0058 + LRDIAG: cpu time 1.1192: real time 1.1298 + LRDIIS: cpu time 4.8530: real time 4.8758 + LRDIAG: cpu time 1.1055: real time 1.1106 + -------------------------------------------- + LOOP: cpu time 10.7778: real time 11.0073 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.48436536 + --------------------------------------------------- + free energy TOTEN = -16.48436536 eV + + energy without entropy = -16.48436536 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4052: real time 0.4074 + HAMIL1: cpu time 2.4284: real time 2.4388 + LRDIAG: cpu time 1.1136: real time 1.1184 + LRDIIS: cpu time 3.8822: real time 3.9007 + LRDIAG: cpu time 1.1040: real time 1.1090 + -------------------------------------------- + LOOP: cpu time 9.3042: real time 9.3470 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.38726403 + --------------------------------------------------- + free energy TOTEN = -19.38726403 eV + + energy without entropy = -19.38726403 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4269: real time 0.4287 + HAMIL1: cpu time 2.2829: real time 2.2932 + LRDIAG: cpu time 1.1228: real time 1.1279 + LRDIIS: cpu time 4.2205: real time 4.2401 + LRDIAG: cpu time 1.1020: real time 1.1069 + -------------------------------------------- + LOOP: cpu time 9.4922: real time 9.5357 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.58434386 + --------------------------------------------------- + free energy TOTEN = -19.58434386 eV + + energy without entropy = -19.58434386 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4162: real time 0.4182 + HAMIL1: cpu time 2.4219: real time 2.4328 + LRDIAG: cpu time 1.1149: real time 1.1202 + LRDIIS: cpu time 4.9116: real time 4.9351 + LRDIAG: cpu time 1.1028: real time 1.1078 + -------------------------------------------- + LOOP: cpu time 10.2986: real time 10.3471 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59496635 + --------------------------------------------------- + free energy TOTEN = -19.59496635 eV + + energy without entropy = -19.59496635 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4139: real time 0.4158 + HAMIL1: cpu time 2.4077: real time 2.4189 + LRDIAG: cpu time 1.1167: real time 1.1220 + LRDIIS: cpu time 4.9534: real time 4.9755 + LRDIAG: cpu time 1.0929: real time 1.0974 + -------------------------------------------- + LOOP: cpu time 10.3529: real time 10.3995 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59587076 + --------------------------------------------------- + free energy TOTEN = -19.59587076 eV + + energy without entropy = -19.59587076 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4202: real time 0.4218 + HAMIL1: cpu time 2.4403: real time 2.4506 + LRDIAG: cpu time 1.1139: real time 1.1185 + LRDIIS: cpu time 4.8576: real time 4.8788 + LRDIAG: cpu time 1.0954: real time 1.0999 + -------------------------------------------- + LOOP: cpu time 10.2455: real time 10.2893 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59595697 + --------------------------------------------------- + free energy TOTEN = -19.59595697 eV + + energy without entropy = -19.59595697 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4025: real time 0.4041 + HAMIL1: cpu time 2.2471: real time 2.2566 + LRDIAG: cpu time 1.1176: real time 1.1223 + LRDIIS: cpu time 4.6804: real time 4.7004 + LRDIAG: cpu time 1.1054: real time 1.1099 + -------------------------------------------- + LOOP: cpu time 9.8565: real time 9.8986 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59596163 + --------------------------------------------------- + free energy TOTEN = -19.59596163 eV + + energy without entropy = -19.59596163 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4228: real time 0.4244 + HAMIL1: cpu time 2.3050: real time 2.3150 + LRDIAG: cpu time 1.1198: real time 1.1246 + LRDIIS: cpu time 5.0531: real time 5.0747 + LRDIAG: cpu time 1.1032: real time 1.1077 + -------------------------------------------- + LOOP: cpu time 10.3276: real time 10.3864 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59596223 + --------------------------------------------------- + free energy TOTEN = -19.59596223 eV + + energy without entropy = -19.59596223 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3821: real time 0.3836 + HAMIL1: cpu time 2.3366: real time 2.3462 + LRDIAG: cpu time 1.1094: real time 1.1140 + LRDIIS: cpu time 5.5177: real time 5.5410 + LRDIAG: cpu time 1.0928: real time 1.0972 + -------------------------------------------- + LOOP: cpu time 10.7895: real time 10.8346 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59596235 + --------------------------------------------------- + free energy TOTEN = -19.59596235 eV + + energy without entropy = -19.59596235 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4105: real time 0.4120 + HAMIL1: cpu time 2.2991: real time 2.3087 + LRDIAG: cpu time 1.1106: real time 1.1150 + LRDIIS: cpu time 6.1560: real time 6.1822 + LRDIAG: cpu time 1.0953: real time 1.1001 + -------------------------------------------- + LOOP: cpu time 11.4164: real time 11.4647 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59596238 + --------------------------------------------------- + free energy TOTEN = -19.59596238 eV + + energy without entropy = -19.59596238 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.250 39.192 + dielectric tensor component 3 : -0.000 -0.036 6.705 + + +-------------------------------------------------------------------------------------------------------- + + + + + HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) + ------------------------------------------------------ + 7.110926 0.000002 -0.000003 + -0.000007 7.107713 -0.036366 + -0.000001 -0.036364 6.704789 + ------------------------------------------------------ + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.5196: real time 0.5555 + HAMIL1: cpu time 2.9108: real time 3.0353 + LRDIAG: cpu time 1.1182: real time 1.1275 + LRDIIS: cpu time 4.9588: real time 4.9802 + LRDIAG: cpu time 1.1108: real time 1.1157 + -------------------------------------------- + LOOP: cpu time 10.9970: real time 11.1953 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.01662197 + --------------------------------------------------- + free energy TOTEN = -17.01662197 eV + + energy without entropy = -17.01662197 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4119: real time 0.4136 + HAMIL1: cpu time 2.4212: real time 2.4314 + LRDIAG: cpu time 1.1213: real time 1.1260 + LRDIIS: cpu time 3.8666: real time 3.8833 + LRDIAG: cpu time 1.1002: real time 1.1048 + MIXING: cpu time 0.0151: real time 0.0213 + -------------------------------------------- + LOOP: cpu time 9.7628: real time 9.8111 + + Broyden mixing: + rms(total) = 0.63916E+00 rms(broyden)= 0.63794E+00 + rms(prec ) = 0.73048E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.59114968 + --------------------------------------------------- + free energy TOTEN = -20.59114968 eV + + energy without entropy = -20.59114968 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3993: real time 0.4010 + HAMIL1: cpu time 2.1838: real time 2.1932 + LRDIAG: cpu time 1.1204: real time 1.1252 + LRDIIS: cpu time 4.4503: real time 4.4694 + LRDIAG: cpu time 1.1007: real time 1.1052 + MIXING: cpu time 0.0203: real time 0.0204 + -------------------------------------------- + LOOP: cpu time 10.0740: real time 10.1172 + + Broyden mixing: + rms(total) = 0.35696E+00 rms(broyden)= 0.35686E+00 + rms(prec ) = 0.40834E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0304 + 2.0304 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26406737 + -V(xc)+E(xc) XCENC = 0.33586505 + PAW double counting = 0.24311192 -0.27138405 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.39944846 + --------------------------------------------------- + free energy TOTEN = -20.35592291 eV + + energy without entropy = -20.35592291 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4157: real time 0.4175 + HAMIL1: cpu time 2.3925: real time 2.4028 + LRDIAG: cpu time 1.1140: real time 1.1187 + LRDIIS: cpu time 5.4781: real time 5.5017 + LRDIAG: cpu time 1.1063: real time 1.1110 + MIXING: cpu time 0.0205: real time 0.0206 + -------------------------------------------- + LOOP: cpu time 11.3250: real time 11.3736 + + Broyden mixing: + rms(total) = 0.89690E-01 rms(broyden)= 0.89669E-01 + rms(prec ) = 0.99139E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6944 + 1.1259 2.2628 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.17608693 + -V(xc)+E(xc) XCENC = 1.61890388 + PAW double counting = 0.85818101 -0.90818527 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.03716473 + --------------------------------------------------- + free energy TOTEN = -19.64435204 eV + + energy without entropy = -19.64435204 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4054: real time 0.4071 + HAMIL1: cpu time 2.3508: real time 2.3609 + LRDIAG: cpu time 1.1165: real time 1.1212 + LRDIIS: cpu time 6.0467: real time 6.0730 + LRDIAG: cpu time 1.0999: real time 1.1045 + MIXING: cpu time 0.0194: real time 0.0194 + -------------------------------------------- + LOOP: cpu time 11.7828: real time 11.8335 + + Broyden mixing: + rms(total) = 0.41653E-01 rms(broyden)= 0.41645E-01 + rms(prec ) = 0.45395E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6284 + 2.5692 1.5481 0.7680 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.35547005 + -V(xc)+E(xc) XCENC = 1.94746321 + PAW double counting = 0.98089684 -1.02611966 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.06446046 + --------------------------------------------------- + free energy TOTEN = -19.51769012 eV + + energy without entropy = -19.51769012 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3782: real time 0.3797 + HAMIL1: cpu time 2.1081: real time 2.1172 + LRDIAG: cpu time 1.1125: real time 1.1170 + LRDIIS: cpu time 5.3893: real time 5.4132 + LRDIAG: cpu time 1.1103: real time 1.1149 + MIXING: cpu time 0.0208: real time 0.0208 + -------------------------------------------- + LOOP: cpu time 10.9296: real time 10.9770 + + Broyden mixing: + rms(total) = 0.14181E-01 rms(broyden)= 0.14178E-01 + rms(prec ) = 0.15484E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6140 + 2.6658 1.8327 1.2426 0.7151 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42183815 + -V(xc)+E(xc) XCENC = 2.09770563 + PAW double counting = 1.04606631 -1.08828235 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.08922023 + --------------------------------------------------- + free energy TOTEN = -19.45556880 eV + + energy without entropy = -19.45556880 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4032: real time 0.4048 + HAMIL1: cpu time 2.2991: real time 2.3090 + LRDIAG: cpu time 1.1210: real time 1.1256 + LRDIIS: cpu time 5.7041: real time 5.7289 + LRDIAG: cpu time 1.1031: real time 1.1076 + MIXING: cpu time 0.0206: real time 0.0207 + -------------------------------------------- + LOOP: cpu time 11.4678: real time 11.5172 + + Broyden mixing: + rms(total) = 0.36052E-02 rms(broyden)= 0.36038E-02 + rms(prec ) = 0.40905E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5506 + 2.5935 2.0683 1.4125 0.9526 0.7262 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42966486 + -V(xc)+E(xc) XCENC = 2.13832232 + PAW double counting = 1.06695021 -1.10828577 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.10733868 + --------------------------------------------------- + free energy TOTEN = -19.44001678 eV + + energy without entropy = -19.44001678 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3950: real time 0.3966 + HAMIL1: cpu time 2.4615: real time 2.4721 + LRDIAG: cpu time 1.1212: real time 1.1262 + LRDIIS: cpu time 6.9362: real time 6.9694 + LRDIAG: cpu time 1.1047: real time 1.1097 + MIXING: cpu time 0.0218: real time 0.0219 + -------------------------------------------- + LOOP: cpu time 12.8962: real time 12.9554 + + Broyden mixing: + rms(total) = 0.20649E-02 rms(broyden)= 0.20643E-02 + rms(prec ) = 0.22488E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5027 + 2.5412 2.2510 1.4200 0.7774 1.0986 0.9278 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42666587 + -V(xc)+E(xc) XCENC = 2.13885967 + PAW double counting = 1.06852085 -1.10988090 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11135089 + --------------------------------------------------- + free energy TOTEN = -19.44051714 eV + + energy without entropy = -19.44051714 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4159: real time 0.4176 + HAMIL1: cpu time 2.3948: real time 2.4050 + LRDIAG: cpu time 1.1155: real time 1.1205 + LRDIIS: cpu time 7.1673: real time 7.1989 + LRDIAG: cpu time 1.1020: real time 1.1065 + MIXING: cpu time 0.0227: real time 0.0228 + -------------------------------------------- + LOOP: cpu time 13.0512: real time 13.1080 + + Broyden mixing: + rms(total) = 0.78908E-03 rms(broyden)= 0.78888E-03 + rms(prec ) = 0.88530E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5716 + 2.7951 2.4451 1.8651 1.3452 1.0031 0.7737 0.7737 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42652664 + -V(xc)+E(xc) XCENC = 2.14062130 + PAW double counting = 1.06905948 -1.11038737 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11303184 + --------------------------------------------------- + free energy TOTEN = -19.44026507 eV + + energy without entropy = -19.44026507 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4122: real time 0.4139 + HAMIL1: cpu time 2.1482: real time 2.1574 + LRDIAG: cpu time 1.1186: real time 1.1232 + LRDIIS: cpu time 6.4896: real time 6.5183 + LRDIAG: cpu time 1.1106: real time 1.1152 + MIXING: cpu time 0.0195: real time 0.0196 + -------------------------------------------- + LOOP: cpu time 12.0738: real time 12.1262 + + Broyden mixing: + rms(total) = 0.18186E-03 rms(broyden)= 0.18180E-03 + rms(prec ) = 0.21036E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5002 + 2.8160 2.3975 1.9368 1.3931 0.9957 0.7884 0.8371 0.8371 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42792053 + -V(xc)+E(xc) XCENC = 2.14455247 + PAW double counting = 1.07066184 -1.11199607 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11406231 + --------------------------------------------------- + free energy TOTEN = -19.43876460 eV + + energy without entropy = -19.43876460 + + +----------------------------------------- Iteration 1( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.3716: real time 0.3731 + HAMIL1: cpu time 2.3559: real time 2.3660 + LRDIAG: cpu time 1.1196: real time 1.1244 + LRDIIS: cpu time 7.3878: real time 7.4208 + LRDIAG: cpu time 1.1038: real time 1.1084 + MIXING: cpu time 0.0205: real time 0.0206 + -------------------------------------------- + LOOP: cpu time 13.1985: real time 13.2565 + + Broyden mixing: + rms(total) = 0.94264E-04 rms(broyden)= 0.94232E-04 + rms(prec ) = 0.10366E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4498 + 2.8249 2.3857 1.9774 1.4259 1.0410 1.0410 0.8171 0.8171 0.7179 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42811525 + -V(xc)+E(xc) XCENC = 2.14493202 + PAW double counting = 1.07080488 -1.11214349 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11413341 + --------------------------------------------------- + free energy TOTEN = -19.43865525 eV + + energy without entropy = -19.43865525 + + +----------------------------------------- Iteration 1( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.3917: real time 0.3933 + HAMIL1: cpu time 2.3351: real time 2.3449 + LRDIAG: cpu time 1.1181: real time 1.1227 + LRDIIS: cpu time 6.9191: real time 6.9493 + LRDIAG: cpu time 1.1067: real time 1.1113 + MIXING: cpu time 0.0230: real time 0.0231 + -------------------------------------------- + LOOP: cpu time 12.7603: real time 12.8152 + + Broyden mixing: + rms(total) = 0.57563E-04 rms(broyden)= 0.57552E-04 + rms(prec ) = 0.61408E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5086 + 2.8823 2.4080 2.2407 1.8618 1.4443 1.0710 0.8724 0.8724 0.7798 0.6535 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42815786 + -V(xc)+E(xc) XCENC = 2.14504952 + PAW double counting = 1.07086642 -1.11220827 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11415188 + --------------------------------------------------- + free energy TOTEN = -19.43860206 eV + + energy without entropy = -19.43860206 + + +----------------------------------------- Iteration 1( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4057: real time 0.4073 + HAMIL1: cpu time 2.2830: real time 2.2931 + LRDIAG: cpu time 1.1160: real time 1.1206 + LRDIIS: cpu time 8.1541: real time 8.1890 + LRDIAG: cpu time 1.1104: real time 1.1152 + MIXING: cpu time 0.0237: real time 0.0238 + -------------------------------------------- + LOOP: cpu time 13.9835: real time 14.0435 + + Broyden mixing: + rms(total) = 0.16426E-04 rms(broyden)= 0.16417E-04 + rms(prec ) = 0.19249E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4593 + 2.8714 2.5008 2.2964 1.8615 1.4107 1.0111 0.8953 0.8953 0.9024 0.7853 + 0.6222 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820917 + -V(xc)+E(xc) XCENC = 2.14519864 + PAW double counting = 1.07095793 -1.11230636 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11417683 + --------------------------------------------------- + free energy TOTEN = -19.43853579 eV + + energy without entropy = -19.43853579 + + +----------------------------------------- Iteration 1( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4146: real time 0.4163 + HAMIL1: cpu time 2.4819: real time 2.4926 + LRDIAG: cpu time 1.1243: real time 1.1290 + LRDIIS: cpu time 7.7193: real time 7.7524 + LRDIAG: cpu time 1.1043: real time 1.1091 + MIXING: cpu time 0.0221: real time 0.0222 + -------------------------------------------- + LOOP: cpu time 13.7222: real time 13.7812 + + Broyden mixing: + rms(total) = 0.82784E-05 rms(broyden)= 0.82623E-05 + rms(prec ) = 0.90928E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4059 + 2.8975 2.4954 2.2618 1.8942 1.4152 1.0187 1.0187 0.9759 0.8069 0.8069 + 0.6400 0.6400 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820396 + -V(xc)+E(xc) XCENC = 2.14519238 + PAW double counting = 1.07095168 -1.11230094 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11417237 + --------------------------------------------------- + free energy TOTEN = -19.43853321 eV + + energy without entropy = -19.43853321 + + +----------------------------------------- Iteration 1( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.3974: real time 0.3990 + HAMIL1: cpu time 2.3886: real time 2.3989 + LRDIAG: cpu time 1.1199: real time 1.1247 + LRDIIS: cpu time 8.3725: real time 8.4091 + LRDIAG: cpu time 1.1078: real time 1.1126 + MIXING: cpu time 0.0250: real time 0.0251 + -------------------------------------------- + LOOP: cpu time 14.3072: real time 14.3696 + + Broyden mixing: + rms(total) = 0.67253E-05 rms(broyden)= 0.67188E-05 + rms(prec ) = 0.73732E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3698 + 2.9185 2.5066 2.2324 1.9333 1.3945 1.2187 1.0352 1.0352 0.8149 0.8149 + 0.7484 0.7008 0.4543 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820530 + -V(xc)+E(xc) XCENC = 2.14520050 + PAW double counting = 1.07095462 -1.11230358 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11419388 + --------------------------------------------------- + free energy TOTEN = -19.43854765 eV + + energy without entropy = -19.43854765 + + +----------------------------------------- Iteration 1( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4212: real time 0.4230 + HAMIL1: cpu time 2.3632: real time 2.3734 + LRDIAG: cpu time 1.1241: real time 1.1290 + LRDIIS: cpu time 7.4537: real time 7.4868 + LRDIAG: cpu time 1.1084: real time 1.1130 + MIXING: cpu time 0.0243: real time 0.0244 + -------------------------------------------- + LOOP: cpu time 13.3089: real time 13.3672 + + Broyden mixing: + rms(total) = 0.38128E-05 rms(broyden)= 0.38054E-05 + rms(prec ) = 0.41426E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3390 + 2.9228 2.5267 2.2858 1.9213 1.6183 1.3559 1.0135 1.0135 0.8399 0.8399 + 0.7395 0.7395 0.5622 0.3668 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820544 + -V(xc)+E(xc) XCENC = 2.14520327 + PAW double counting = 1.07095368 -1.11230281 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11418482 + --------------------------------------------------- + free energy TOTEN = -19.43853612 eV + + energy without entropy = -19.43853612 + + +----------------------------------------- Iteration 1( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.3995: real time 0.4011 + HAMIL1: cpu time 2.1966: real time 2.2063 + LRDIAG: cpu time 1.1223: real time 1.1271 + LRDIIS: cpu time 7.6413: real time 7.6750 + LRDIAG: cpu time 1.1081: real time 1.1128 + MIXING: cpu time 0.0241: real time 0.0242 + -------------------------------------------- + LOOP: cpu time 13.2553: real time 13.3133 + + Broyden mixing: + rms(total) = 0.44032E-05 rms(broyden)= 0.43966E-05 + rms(prec ) = 0.48660E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2831 + 2.9240 2.5678 2.2802 1.8919 1.7075 1.3693 0.9857 0.9857 0.8359 0.8359 + 0.7378 0.7378 0.5679 0.5679 0.2513 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820624 + -V(xc)+E(xc) XCENC = 2.14520419 + PAW double counting = 1.07095239 -1.11230169 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11417225 + --------------------------------------------------- + free energy TOTEN = -19.43852361 eV + + energy without entropy = -19.43852361 + + +----------------------------------------- Iteration 1( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.3969: real time 0.3985 + HAMIL1: cpu time 2.3484: real time 2.3585 + LRDIAG: cpu time 1.1209: real time 1.1258 + LRDIIS: cpu time 7.6563: real time 7.6905 + LRDIAG: cpu time 1.1075: real time 1.1123 + MIXING: cpu time 0.0243: real time 0.0244 + -------------------------------------------- + LOOP: cpu time 13.4847: real time 13.5444 + + Broyden mixing: + rms(total) = 0.27271E-05 rms(broyden)= 0.27175E-05 + rms(prec ) = 0.29772E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2437 + 2.9203 2.5995 2.2891 1.8639 1.8639 1.3654 0.9964 0.9964 0.8242 0.8242 + 0.7555 0.6718 0.6468 0.6468 0.4392 0.1954 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820601 + -V(xc)+E(xc) XCENC = 2.14520373 + PAW double counting = 1.07095244 -1.11230186 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11420311 + --------------------------------------------------- + free energy TOTEN = -19.43855480 eV + + energy without entropy = -19.43855480 + + +----------------------------------------- Iteration 1( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.3853: real time 0.3870 + HAMIL1: cpu time 2.3275: real time 2.3372 + LRDIAG: cpu time 1.1213: real time 1.1259 + LRDIIS: cpu time 8.6398: real time 8.6767 + LRDIAG: cpu time 1.1007: real time 1.1053 + MIXING: cpu time 0.0292: real time 0.0293 + -------------------------------------------- + LOOP: cpu time 14.4801: real time 14.5418 + + Broyden mixing: + rms(total) = 0.27872E-05 rms(broyden)= 0.27790E-05 + rms(prec ) = 0.30073E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1999 + 2.9167 2.6157 2.3147 1.9127 1.8629 1.3829 1.0133 1.0133 0.8208 0.8208 + 0.7486 0.6604 0.6271 0.6271 0.4429 0.4429 0.1752 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820611 + -V(xc)+E(xc) XCENC = 2.14520363 + PAW double counting = 1.07095187 -1.11230140 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11415761 + --------------------------------------------------- + free energy TOTEN = -19.43850962 eV + + energy without entropy = -19.43850962 + + +----------------------------------------- Iteration 1( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4151: real time 0.4168 + HAMIL1: cpu time 2.3672: real time 2.3773 + LRDIAG: cpu time 1.1204: real time 1.1250 + LRDIIS: cpu time 8.7879: real time 8.8257 + LRDIAG: cpu time 1.1074: real time 1.1121 + MIXING: cpu time 0.0255: real time 0.0256 + -------------------------------------------- + LOOP: cpu time 14.7149: real time 14.7776 + + Broyden mixing: + rms(total) = 0.29240E-05 rms(broyden)= 0.29171E-05 + rms(prec ) = 0.31416E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1428 + 2.9168 2.6229 2.3177 1.8904 1.8904 1.3666 1.0154 1.0154 0.8134 0.8134 + 0.7446 0.6709 0.6712 0.6712 0.3912 0.3912 0.2245 0.1430 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42820606 + -V(xc)+E(xc) XCENC = 2.14520361 + PAW double counting = 1.07095131 -1.11230079 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11419984 + --------------------------------------------------- + free energy TOTEN = -19.43855178 eV + + energy without entropy = -19.43855178 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 40.926 -0.000 -0.000 + dielectric tensor component 1 : 6.957 -0.000 -0.000 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.1138: real time 0.1142 + FORNL : cpu time 1.9991: real time 2.0075 + STRESS: cpu time 5.2064: real time 5.2280 + FORCOR: cpu time 0.1826: real time 0.1834 + OFIELD: cpu time 0.0004: real time 0.0004 + FORLOC: cpu time 0.1141: real time 0.1146 + FORNL : cpu time 1.9780: real time 1.9862 + STRESS: cpu time 5.1645: real time 5.1863 + FORCOR: cpu time 0.1840: real time 0.1847 + OFIELD: cpu time 0.0004: real time 0.0004 + FORNLD: cpu time 5.3127: real time 5.3351 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) + ----------------------------------------------------------------------------- + -0.00021 -0.88166 -0.06857 ( 0.00000 0.02318 0.01398) + -0.88167 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9.48070 2.80551 -5.61624 -0.00003 0.00005 ( -0.63492 6.00000) + 9.48070 1.89614 2.80551 -5.53628 0.00092 -0.00406 ( -0.63481 6.00000) + 9.48070 5.68842 2.80551 -5.53537 -0.00408 -0.00145 ( -0.63483 6.00000) + 9.48070 9.48070 2.80551 -5.53552 0.00155 0.00249 ( -0.63487 6.00000) + ----------------------------------------------------------------------------------------- + total drift (improves with k-points): -0.00363 0.00012 0.00021 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.6802: real time 0.7204 + HAMIL1: cpu time 2.2906: real time 2.4169 + LRDIAG: cpu time 1.1278: real time 1.1368 + LRDIIS: cpu time 4.5665: real time 4.5865 + LRDIAG: cpu time 1.1077: real time 1.1123 + -------------------------------------------- + LOOP: cpu time 10.1126: real time 10.3149 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.96740675 + --------------------------------------------------- + free energy TOTEN = -16.96740675 eV + + energy without entropy = -16.96740675 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4069: real time 0.4085 + HAMIL1: cpu time 2.1112: real time 2.1203 + LRDIAG: cpu time 1.1217: real time 1.1262 + LRDIIS: cpu time 3.6595: real time 3.6750 + LRDIAG: cpu time 1.1083: real time 1.1127 + MIXING: cpu time 0.0194: real time 0.0195 + -------------------------------------------- + LOOP: cpu time 9.2772: real time 9.3164 + + Broyden mixing: + rms(total) = 0.65055E+00 rms(broyden)= 0.64932E+00 + rms(prec ) = 0.74807E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.56206958 + --------------------------------------------------- + free energy TOTEN = -20.56206958 eV + + energy without entropy = -20.56206958 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4036: real time 0.4053 + HAMIL1: cpu time 2.2503: real time 2.2599 + LRDIAG: cpu time 1.1233: real time 1.1281 + LRDIIS: cpu time 4.7109: real time 4.7313 + LRDIAG: cpu time 1.1058: real time 1.1105 + MIXING: cpu time 0.0193: real time 0.0193 + -------------------------------------------- + LOOP: cpu time 10.4523: real time 10.4972 + + Broyden mixing: + rms(total) = 0.37186E+00 rms(broyden)= 0.37175E+00 + rms(prec ) = 0.42308E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5824 + 1.5824 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.28185001 + -V(xc)+E(xc) XCENC = 0.33872594 + PAW double counting = 0.29786072 -0.32546662 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.34798173 + --------------------------------------------------- + free energy TOTEN = -20.31871171 eV + + energy without entropy = -20.31871171 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3959: real time 0.3974 + HAMIL1: cpu time 2.4797: real time 2.4904 + LRDIAG: cpu time 1.1269: real time 1.1315 + LRDIIS: cpu time 5.1522: real time 5.1747 + LRDIAG: cpu time 1.1090: real time 1.1137 + MIXING: cpu time 0.0198: real time 0.0199 + -------------------------------------------- + LOOP: cpu time 11.2175: real time 11.2658 + + Broyden mixing: + rms(total) = 0.14889E+00 rms(broyden)= 0.14888E+00 + rms(prec ) = 0.16756E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4599 + 0.7761 2.1437 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.92348171 + -V(xc)+E(xc) XCENC = 1.24571818 + PAW double counting = 0.81009827 -0.85372929 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05436747 + --------------------------------------------------- + free energy TOTEN = -19.77576202 eV + + energy without entropy = -19.77576202 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4161: real time 0.4177 + HAMIL1: cpu time 2.4530: real time 2.4635 + LRDIAG: cpu time 1.1238: real time 1.1286 + LRDIIS: cpu time 6.1072: real time 6.1340 + LRDIAG: cpu time 1.1065: real time 1.1112 + MIXING: cpu time 0.0233: real time 0.0234 + -------------------------------------------- + LOOP: cpu time 12.1619: real time 12.2143 + + Broyden mixing: + rms(total) = 0.55216E-01 rms(broyden)= 0.55208E-01 + rms(prec ) = 0.60336E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5055 + 2.4471 1.2898 0.7797 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.30692807 + -V(xc)+E(xc) XCENC = 1.83454088 + PAW double counting = 1.04178411 -1.08755865 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00155975 + --------------------------------------------------- + free energy TOTEN = -19.51972147 eV + + energy without entropy = -19.51972147 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4200: real time 0.4216 + HAMIL1: cpu time 2.4585: real time 2.4689 + LRDIAG: cpu time 1.1246: real time 1.1297 + LRDIIS: cpu time 6.1163: real time 6.1446 + LRDIAG: cpu time 1.1195: real time 1.1243 + MIXING: cpu time 0.0217: real time 0.0218 + -------------------------------------------- + LOOP: cpu time 12.0897: real time 12.1445 + + Broyden mixing: + rms(total) = 0.20815E-01 rms(broyden)= 0.20809E-01 + rms(prec ) = 0.22953E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4915 + 2.6027 1.6836 0.8975 0.7822 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41687524 + -V(xc)+E(xc) XCENC = 2.05983553 + PAW double counting = 1.13313889 -1.17566751 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.02481156 + --------------------------------------------------- + free energy TOTEN = -19.42437990 eV + + energy without entropy = -19.42437990 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4257: real time 0.4277 + HAMIL1: cpu time 2.4438: real time 2.4551 + LRDIAG: cpu time 1.1253: real time 1.1301 + LRDIIS: cpu time 5.5295: real time 5.5547 + LRDIAG: cpu time 1.1161: real time 1.1209 + MIXING: cpu time 0.0201: real time 0.0202 + -------------------------------------------- + LOOP: cpu time 11.4654: real time 11.5173 + + Broyden mixing: + rms(total) = 0.77983E-02 rms(broyden)= 0.77965E-02 + rms(prec ) = 0.84222E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4302 + 2.6230 1.8072 1.1578 0.7815 0.7815 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43374157 + -V(xc)+E(xc) XCENC = 2.12124254 + PAW double counting = 1.14590205 -1.18693336 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.04561700 + --------------------------------------------------- + free energy TOTEN = -19.39914734 eV + + energy without entropy = -19.39914734 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3911: real time 0.3928 + HAMIL1: cpu time 2.3408: real time 2.3516 + LRDIAG: cpu time 1.1245: real time 1.1295 + LRDIIS: cpu time 6.0895: real time 6.1166 + LRDIAG: cpu time 1.1103: real time 1.1151 + MIXING: cpu time 0.0191: real time 0.0192 + -------------------------------------------- + LOOP: cpu time 11.8817: real time 11.9347 + + Broyden mixing: + rms(total) = 0.36890E-02 rms(broyden)= 0.36882E-02 + rms(prec ) = 0.40094E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4054 + 2.6157 2.0052 1.3781 0.8492 0.8492 0.7350 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43578340 + -V(xc)+E(xc) XCENC = 2.13477845 + PAW double counting = 1.14680074 -1.18776211 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05229586 + --------------------------------------------------- + free energy TOTEN = -19.39426217 eV + + energy without entropy = -19.39426217 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4230: real time 0.4248 + HAMIL1: cpu time 2.2613: real time 2.2710 + LRDIAG: cpu time 1.1227: real time 1.1274 + LRDIIS: cpu time 7.0974: real time 7.1287 + LRDIAG: cpu time 1.1063: real time 1.1108 + MIXING: cpu time 0.0220: real time 0.0220 + -------------------------------------------- + LOOP: cpu time 12.8516: real time 12.9074 + + Broyden mixing: + rms(total) = 0.14140E-02 rms(broyden)= 0.14134E-02 + rms(prec ) = 0.15435E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3878 + 2.5870 2.2572 1.5230 1.0026 0.7623 0.7912 0.7912 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43587235 + -V(xc)+E(xc) XCENC = 2.13916648 + PAW double counting = 1.14649885 -1.18743372 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05517626 + --------------------------------------------------- + free energy TOTEN = -19.39281701 eV + + energy without entropy = -19.39281701 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3936: real time 0.3952 + HAMIL1: cpu time 2.2633: real time 2.2728 + LRDIAG: cpu time 1.1195: real time 1.1245 + LRDIIS: cpu time 7.3085: real time 7.3426 + LRDIAG: cpu time 1.1097: real time 1.1144 + MIXING: cpu time 0.0226: real time 0.0227 + -------------------------------------------- + LOOP: cpu time 13.0689: real time 13.1277 + + Broyden mixing: + rms(total) = 0.62431E-03 rms(broyden)= 0.62424E-03 + rms(prec ) = 0.69105E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4048 + 2.6393 2.3942 1.6903 1.2446 0.8213 0.8213 0.7294 0.8980 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43605265 + -V(xc)+E(xc) XCENC = 2.14130411 + PAW double counting = 1.14590595 -1.18681952 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05650299 + --------------------------------------------------- + free energy TOTEN = -19.39216511 eV + + energy without entropy = -19.39216511 + + +----------------------------------------- Iteration 2( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4122: real time 0.4139 + HAMIL1: cpu time 2.3353: real time 2.3452 + LRDIAG: cpu time 1.1265: real time 1.1312 + LRDIIS: cpu time 7.7017: real time 7.7347 + LRDIAG: cpu time 1.0949: real time 1.0996 + MIXING: cpu time 0.0236: real time 0.0237 + -------------------------------------------- + LOOP: cpu time 13.5916: real time 13.6497 + + Broyden mixing: + rms(total) = 0.25298E-03 rms(broyden)= 0.25292E-03 + rms(prec ) = 0.27857E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3933 + 2.7851 2.4359 1.8724 1.3504 0.9705 0.8330 0.8330 0.7483 0.7110 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43668453 + -V(xc)+E(xc) XCENC = 2.14315999 + PAW double counting = 1.14570964 -1.18660567 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05715702 + --------------------------------------------------- + free energy TOTEN = -19.39157759 eV + + energy without entropy = -19.39157759 + + +----------------------------------------- Iteration 2( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4201: real time 0.4218 + HAMIL1: cpu time 2.5194: real time 2.5299 + LRDIAG: cpu time 1.1169: real time 1.1219 + LRDIIS: cpu time 7.9934: real time 8.0290 + LRDIAG: cpu time 1.1008: real time 1.1053 + MIXING: cpu time 0.0210: real time 0.0211 + -------------------------------------------- + LOOP: cpu time 14.0434: real time 14.1045 + + Broyden mixing: + rms(total) = 0.72426E-04 rms(broyden)= 0.72409E-04 + rms(prec ) = 0.79873E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3621 + 2.8150 2.3828 1.9584 1.4003 0.9904 0.9904 0.8255 0.8255 0.7596 0.6732 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43704621 + -V(xc)+E(xc) XCENC = 2.14402315 + PAW double counting = 1.14568970 -1.18658105 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05733414 + --------------------------------------------------- + free energy TOTEN = -19.39124855 eV + + energy without entropy = -19.39124855 + + +----------------------------------------- Iteration 2( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4177: real time 0.4194 + HAMIL1: cpu time 2.3423: real time 2.3521 + LRDIAG: cpu time 1.1178: real time 1.1224 + LRDIIS: cpu time 7.3419: real time 7.3731 + LRDIAG: cpu time 1.1023: real time 1.1069 + MIXING: cpu time 0.0221: real time 0.0222 + -------------------------------------------- + LOOP: cpu time 13.1498: real time 13.2053 + + Broyden mixing: + rms(total) = 0.37826E-04 rms(broyden)= 0.37809E-04 + rms(prec ) = 0.42778E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3743 + 2.8588 2.3594 2.1185 1.5723 1.4117 0.9406 0.8389 0.8389 0.7529 0.7529 + 0.6728 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43711668 + -V(xc)+E(xc) XCENC = 2.14415729 + PAW double counting = 1.14572854 -1.18661970 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05735367 + --------------------------------------------------- + free energy TOTEN = -19.39120422 eV + + energy without entropy = -19.39120422 + + +----------------------------------------- Iteration 2( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.3941: real time 0.3957 + HAMIL1: cpu time 2.3196: real time 2.3295 + LRDIAG: cpu time 1.1136: real time 1.1181 + LRDIIS: cpu time 7.7375: real time 7.7712 + LRDIAG: cpu time 1.1052: real time 1.1100 + MIXING: cpu time 0.0218: real time 0.0219 + -------------------------------------------- + LOOP: cpu time 13.5102: real time 13.5683 + + Broyden mixing: + rms(total) = 0.20729E-04 rms(broyden)= 0.20720E-04 + rms(prec ) = 0.23217E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3709 + 2.8861 2.3618 2.3618 1.8324 1.3969 0.9298 0.9298 0.8337 0.8337 0.7380 + 0.7380 0.6087 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714692 + -V(xc)+E(xc) XCENC = 2.14424180 + PAW double counting = 1.14572853 -1.18661970 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05729537 + --------------------------------------------------- + free energy TOTEN = -19.39109166 eV + + energy without entropy = -19.39109166 + + +----------------------------------------- Iteration 2( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.3930: real time 0.3945 + HAMIL1: cpu time 2.3504: real time 2.3605 + LRDIAG: cpu time 1.1196: real time 1.1243 + LRDIIS: cpu time 7.6308: real time 7.6634 + LRDIAG: cpu time 1.1019: real time 1.1065 + MIXING: cpu time 0.0241: real time 0.0242 + -------------------------------------------- + LOOP: cpu time 13.4211: real time 13.4787 + + Broyden mixing: + rms(total) = 0.92453E-05 rms(broyden)= 0.92337E-05 + rms(prec ) = 0.10666E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3218 + 2.8892 2.4654 2.2449 1.8896 1.3939 1.0402 0.9283 0.8321 0.8321 0.7378 + 0.7378 0.6832 0.5090 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714932 + -V(xc)+E(xc) XCENC = 2.14426013 + PAW double counting = 1.14572228 -1.18661309 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05740336 + --------------------------------------------------- + free energy TOTEN = -19.39118336 eV + + energy without entropy = -19.39118336 + + +----------------------------------------- Iteration 2( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.3976: real time 0.3995 + HAMIL1: cpu time 2.3864: real time 2.3972 + LRDIAG: cpu time 1.1196: real time 1.1244 + LRDIIS: cpu time 8.2212: real time 8.2565 + LRDIAG: cpu time 1.1025: real time 1.1069 + MIXING: cpu time 0.0239: real time 0.0240 + -------------------------------------------- + LOOP: cpu time 14.0920: real time 14.1530 + + Broyden mixing: + rms(total) = 0.67215E-05 rms(broyden)= 0.67119E-05 + rms(prec ) = 0.75122E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2738 + 2.8939 2.4664 2.2600 1.9017 1.3877 1.0803 0.8312 0.8312 0.8210 0.8210 + 0.7470 0.7470 0.6620 0.3826 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714660 + -V(xc)+E(xc) XCENC = 2.14425859 + PAW double counting = 1.14572012 -1.18661097 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05729694 + --------------------------------------------------- + free energy TOTEN = -19.39107581 eV + + energy without entropy = -19.39107581 + + +----------------------------------------- Iteration 2( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4162: real time 0.4178 + HAMIL1: cpu time 2.4719: real time 2.4820 + LRDIAG: cpu time 1.1072: real time 1.1117 + LRDIIS: cpu time 8.3192: real time 8.3547 + LRDIAG: cpu time 1.0946: real time 1.0991 + MIXING: cpu time 0.0262: real time 0.0263 + -------------------------------------------- + LOOP: cpu time 14.3794: real time 14.4400 + + Broyden mixing: + rms(total) = 0.58765E-05 rms(broyden)= 0.58685E-05 + rms(prec ) = 0.64456E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2338 + 2.8947 2.4706 2.2463 1.9232 1.3400 1.0847 0.8193 0.8193 0.8955 0.8955 + 0.7865 0.7450 0.7450 0.5805 0.2607 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714725 + -V(xc)+E(xc) XCENC = 2.14426034 + PAW double counting = 1.14571959 -1.18661035 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05737382 + --------------------------------------------------- + free energy TOTEN = -19.39115149 eV + + energy without entropy = -19.39115149 + + +----------------------------------------- Iteration 2( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4169: real time 0.4186 + HAMIL1: cpu time 2.4568: real time 2.4671 + LRDIAG: cpu time 1.1164: real time 1.1214 + LRDIIS: cpu time 8.3923: real time 8.4281 + LRDIAG: cpu time 1.0963: real time 1.1009 + MIXING: cpu time 0.0240: real time 0.0241 + -------------------------------------------- + LOOP: cpu time 14.3817: real time 14.4430 + + Broyden mixing: + rms(total) = 0.51240E-05 rms(broyden)= 0.51139E-05 + rms(prec ) = 0.55858E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1980 + 2.8962 2.4749 2.2557 1.9269 1.2829 1.2829 0.9471 0.9471 0.8264 0.8264 + 0.7739 0.7041 0.7041 0.5870 0.5189 0.2127 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714677 + -V(xc)+E(xc) XCENC = 2.14426011 + PAW double counting = 1.14571812 -1.18660881 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05737669 + --------------------------------------------------- + free energy TOTEN = -19.39115403 eV + + energy without entropy = -19.39115403 + + +----------------------------------------- Iteration 2( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.3959: real time 0.3974 + HAMIL1: cpu time 2.2025: real time 2.2117 + LRDIAG: cpu time 1.1136: real time 1.1180 + LRDIIS: cpu time 7.6432: real time 7.6754 + LRDIAG: cpu time 1.0986: real time 1.1030 + MIXING: cpu time 0.0263: real time 0.0264 + -------------------------------------------- + LOOP: cpu time 13.3465: real time 13.4022 + + Broyden mixing: + rms(total) = 0.48539E-05 rms(broyden)= 0.48434E-05 + rms(prec ) = 0.53310E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1698 + 2.8971 2.5036 2.3287 1.8631 1.5318 1.1268 1.1268 0.9754 0.8325 0.8325 + 0.7584 0.7288 0.7288 0.5199 0.4705 0.4705 0.1914 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714692 + -V(xc)+E(xc) XCENC = 2.14426035 + PAW double counting = 1.14571815 -1.18660895 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05734416 + --------------------------------------------------- + free energy TOTEN = -19.39112153 eV + + energy without entropy = -19.39112153 + + +----------------------------------------- Iteration 2( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4149: real time 0.4166 + HAMIL1: cpu time 2.2701: real time 2.2795 + LRDIAG: cpu time 1.1148: real time 1.1194 + LRDIIS: cpu time 8.1920: real time 8.2268 + LRDIAG: cpu time 1.0916: real time 1.0960 + MIXING: cpu time 0.0276: real time 0.0277 + -------------------------------------------- + LOOP: cpu time 13.9735: real time 14.0321 + + Broyden mixing: + rms(total) = 0.45496E-05 rms(broyden)= 0.45391E-05 + rms(prec ) = 0.49346E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1331 + 2.8986 2.4983 2.2933 1.9376 1.4497 1.4497 0.9984 0.9984 0.8317 0.8317 + 0.7366 0.7327 0.7327 0.5262 0.5246 0.5246 0.2636 0.1671 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714760 + -V(xc)+E(xc) XCENC = 2.14426105 + PAW double counting = 1.14571797 -1.18660897 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05748984 + --------------------------------------------------- + free energy TOTEN = -19.39126738 eV + + energy without entropy = -19.39126738 + + +----------------------------------------- Iteration 2( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.4067: real time 0.4083 + HAMIL1: cpu time 2.2958: real time 2.3054 + LRDIAG: cpu time 1.1109: real time 1.1155 + LRDIIS: cpu time 8.3238: real time 8.3592 + LRDIAG: cpu time 1.1005: real time 1.1051 + MIXING: cpu time 0.0282: real time 0.0283 + -------------------------------------------- + LOOP: cpu time 14.2358: real time 14.2960 + + Broyden mixing: + rms(total) = 0.40758E-05 rms(broyden)= 0.40632E-05 + rms(prec ) = 0.44308E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0970 + 2.9039 2.5308 2.3228 1.9000 1.5992 1.3632 1.0025 1.0025 0.8349 0.8349 + 0.7488 0.7488 0.7207 0.4892 0.4892 0.4728 0.4728 0.2571 0.1487 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714716 + -V(xc)+E(xc) XCENC = 2.14426077 + PAW double counting = 1.14571770 -1.18660855 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05736375 + --------------------------------------------------- + free energy TOTEN = -19.39114099 eV + + energy without entropy = -19.39114099 + + +----------------------------------------- Iteration 2( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.4072: real time 0.4089 + HAMIL1: cpu time 2.3652: real time 2.3751 + LRDIAG: cpu time 1.1164: real time 1.1211 + LRDIIS: cpu time 8.8609: real time 8.8989 + LRDIAG: cpu time 1.1028: real time 1.1074 + MIXING: cpu time 0.0272: real time 0.0273 + -------------------------------------------- + LOOP: cpu time 14.8050: real time 14.8680 + + Broyden mixing: + rms(total) = 0.37403E-05 rms(broyden)= 0.37287E-05 + rms(prec ) = 0.40691E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0559 + 2.9055 2.5621 2.3329 1.9084 1.5338 1.3556 1.0288 1.0288 0.8345 0.8345 + 0.7423 0.7423 0.7228 0.5339 0.5339 0.5238 0.3460 0.2542 0.2542 0.1398 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714739 + -V(xc)+E(xc) XCENC = 2.14426107 + PAW double counting = 1.14571737 -1.18660832 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05731656 + --------------------------------------------------- + free energy TOTEN = -19.39109382 eV + + energy without entropy = -19.39109382 + + +----------------------------------------- Iteration 2( 23) --------------------------------------- + + + POT+DIJ: cpu time 0.3993: real time 0.4009 + HAMIL1: cpu time 2.4561: real time 2.4664 + LRDIAG: cpu time 1.1165: real time 1.1217 + LRDIIS: cpu time 9.0624: real time 9.1011 + LRDIAG: cpu time 1.0958: real time 1.1003 + MIXING: cpu time 0.0300: real time 0.0308 + -------------------------------------------- + LOOP: cpu time 15.0455: real time 15.1108 + + Broyden mixing: + rms(total) = 0.35891E-05 rms(broyden)= 0.35761E-05 + rms(prec ) = 0.38973E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0240 + 2.9090 2.5526 2.3225 1.9391 1.5806 1.4319 1.0062 1.0062 0.8390 0.8390 + 0.7592 0.7592 0.7224 0.5045 0.5045 0.5024 0.3764 0.3764 0.2676 0.1867 + 0.1190 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714739 + -V(xc)+E(xc) XCENC = 2.14426116 + PAW double counting = 1.14571712 -1.18660802 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05738650 + --------------------------------------------------- + free energy TOTEN = -19.39116364 eV + + energy without entropy = -19.39116364 + + +----------------------------------------- Iteration 2( 24) --------------------------------------- + + + POT+DIJ: cpu time 0.4100: real time 0.4116 + HAMIL1: cpu time 2.3577: real time 2.3675 + LRDIAG: cpu time 1.1117: real time 1.1163 + LRDIIS: cpu time 8.1765: real time 8.2118 + LRDIAG: cpu time 1.0948: real time 1.0992 + MIXING: cpu time 0.0312: real time 0.0313 + -------------------------------------------- + LOOP: cpu time 14.0063: real time 14.0656 + + Broyden mixing: + rms(total) = 0.32635E-05 rms(broyden)= 0.32501E-05 + rms(prec ) = 0.35344E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9946 + 2.9120 2.5537 2.3067 1.9611 1.6088 1.4677 1.0147 1.0147 0.8405 0.8405 + 0.7629 0.7629 0.7335 0.5086 0.5086 0.5233 0.3462 0.3462 0.2909 0.2909 + 0.1774 0.1101 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714739 + -V(xc)+E(xc) XCENC = 2.14426126 + PAW double counting = 1.14571752 -1.18660837 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05735707 + --------------------------------------------------- + free energy TOTEN = -19.39113404 eV + + energy without entropy = -19.39113404 + + +----------------------------------------- Iteration 2( 25) --------------------------------------- + + + POT+DIJ: cpu time 0.4047: real time 0.4064 + HAMIL1: cpu time 2.1876: real time 2.1966 + LRDIAG: cpu time 1.1162: real time 1.1209 + LRDIIS: cpu time 8.2372: real time 8.2726 + LRDIAG: cpu time 1.0993: real time 1.1040 + MIXING: cpu time 0.0273: real time 0.0274 + -------------------------------------------- + LOOP: cpu time 13.8791: real time 13.9381 + + Broyden mixing: + rms(total) = 0.36947E-05 rms(broyden)= 0.36814E-05 + rms(prec ) = 0.39659E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9614 + 2.9145 2.5763 2.3135 1.9459 1.5845 1.4439 1.0324 1.0324 0.8412 0.8412 + 0.7641 0.7641 0.7298 0.5689 0.5689 0.5335 0.3631 0.3631 0.2669 0.2049 + 0.2049 0.0969 0.1575 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714729 + -V(xc)+E(xc) XCENC = 2.14426119 + PAW double counting = 1.14571714 -1.18660809 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05741973 + --------------------------------------------------- + free energy TOTEN = -19.39119678 eV + + energy without entropy = -19.39119678 + + +----------------------------------------- Iteration 2( 26) --------------------------------------- + + + POT+DIJ: cpu time 0.3928: real time 0.3943 + HAMIL1: cpu time 2.3083: real time 2.3179 + LRDIAG: cpu time 1.1207: real time 1.1253 + LRDIIS: cpu time 8.6211: real time 8.6582 + LRDIAG: cpu time 1.0931: real time 1.0976 + MIXING: cpu time 0.0304: real time 0.0305 + -------------------------------------------- + LOOP: cpu time 14.4586: real time 14.5201 + + Broyden mixing: + rms(total) = 0.32183E-05 rms(broyden)= 0.32021E-05 + rms(prec ) = 0.34584E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9334 + 2.9145 2.5858 2.3072 1.9443 1.6629 1.3995 1.0870 0.9883 0.8463 0.8463 + 0.7639 0.7639 0.7340 0.5871 0.5871 0.5243 0.3503 0.3503 0.2767 0.2767 + 0.1811 0.1811 0.0890 0.1532 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714732 + -V(xc)+E(xc) XCENC = 2.14426124 + PAW double counting = 1.14571715 -1.18660812 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05736714 + --------------------------------------------------- + free energy TOTEN = -19.39114418 eV + + energy without entropy = -19.39114418 + + +----------------------------------------- Iteration 2( 27) --------------------------------------- + + + POT+DIJ: cpu time 0.4100: real time 0.4117 + HAMIL1: cpu time 2.4943: real time 2.5046 + LRDIAG: cpu time 1.1091: real time 1.1137 + LRDIIS: cpu time 9.1026: real time 9.1417 + LRDIAG: cpu time 1.1074: real time 1.1120 + MIXING: cpu time 0.0314: real time 0.0315 + -------------------------------------------- + LOOP: cpu time 15.1493: real time 15.2136 + + Broyden mixing: + rms(total) = 0.34810E-05 rms(broyden)= 0.34684E-05 + rms(prec ) = 0.37478E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9034 + 2.9147 2.5675 2.2976 1.9671 1.6771 1.4465 1.0521 0.9936 0.8483 0.8483 + 0.7588 0.7588 0.7384 0.6068 0.6068 0.5170 0.3366 0.3366 0.2982 0.2982 + 0.1687 0.1687 0.1886 0.0720 0.1180 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43714727 + -V(xc)+E(xc) XCENC = 2.14426114 + PAW double counting = 1.14571716 -1.18660806 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.05731045 + --------------------------------------------------- + free energy TOTEN = -19.39108748 eV + + energy without entropy = -19.39108748 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : 0.000 40.825 -0.302 + dielectric tensor component 2 : 0.000 6.943 -0.044 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.1173: real time 0.1177 + FORNL : cpu time 1.9252: real time 1.9331 + STRESS: cpu time 5.3970: real time 5.4193 + FORCOR: cpu time 0.1834: real time 0.1842 + OFIELD: cpu time 0.0005: real time 0.0005 + FORLOC: cpu time 0.1159: real time 0.1164 + FORNL : cpu time 1.9913: real time 1.9995 + STRESS: cpu time 5.4281: real time 5.4505 + FORCOR: cpu time 0.1831: real time 0.1838 + OFIELD: cpu time 0.0005: real time 0.0005 + FORNLD: cpu time 5.7275: real time 5.7511 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) + ----------------------------------------------------------------------------- + -1.04935 -0.00027 0.00060 ( -0.29720 -0.00000 0.00000) + -0.00015 -0.07620 0.31253 ( -0.00000 -0.66914 -0.00993) + 0.00063 0.31257 -1.73162 ( 0.00000 -0.00993 -0.24893) + + PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) + ----------------------------------------------------------------------------- + -0.01352 -0.00000 0.00001 + -0.00000 -0.00098 0.00403 + 0.00001 0.00403 -0.02232 + + + POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) + ----------------------------------------------------------------------------------------- + 1.89614 1.89614 4.80229 -0.03976 6.64903 0.03752 ( -4.59803 10.00000) + 1.89614 5.68842 4.80229 -0.05880 6.66890 0.00761 ( -4.59801 10.00000) + 1.89614 9.48070 4.80229 -0.00350 6.64867 0.02739 ( -4.59804 10.00000) + 5.68842 1.89614 4.80229 -0.00005 6.42986 0.03785 ( -4.59961 10.00000) + 5.68842 5.48842 4.80229 -0.00002 6.34518 -0.62961 ( -4.60709 10.00000) + 5.68842 9.48070 4.80229 -0.00005 6.44204 0.09950 ( -4.59928 10.00000) + 9.48070 1.89614 4.80229 0.03973 6.64901 0.03753 ( -4.59803 10.00000) + 9.48070 5.68842 4.80229 0.05873 6.66886 0.00760 ( -4.59801 10.00000) + 9.48070 9.48070 4.80229 0.00345 6.64874 0.02733 ( -4.59804 10.00000) + 1.89614 0.00000 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-0.01039 -1.12580 0.00139 ( -0.63483 6.00000) + 9.48070 9.48070 2.80551 -0.00617 -1.12807 0.00341 ( -0.63487 6.00000) + ----------------------------------------------------------------------------------------- + total drift (improves with k-points): -0.00010 -0.00413 -0.00005 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.8051: real time 0.8467 + HAMIL1: cpu time 2.2795: real time 2.3733 + LRDIAG: cpu time 1.1085: real time 1.1186 + LRDIIS: cpu time 4.4718: real time 4.4907 + LRDIAG: cpu time 1.0818: real time 1.0862 + -------------------------------------------- + LOOP: cpu time 10.0555: real time 10.2265 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.48436536 + --------------------------------------------------- + free energy TOTEN = -16.48436536 eV + + energy without entropy = -16.48436536 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.3885: real time 0.3902 + HAMIL1: cpu time 2.3481: real time 2.3582 + LRDIAG: cpu time 1.1049: real time 1.1096 + LRDIIS: cpu time 3.8287: real time 3.8451 + LRDIAG: cpu time 1.0889: real time 1.0933 + MIXING: cpu time 0.0204: real time 0.0205 + -------------------------------------------- + LOOP: cpu time 9.5738: real time 9.6147 + + Broyden mixing: + rms(total) = 0.77425E+00 rms(broyden)= 0.77295E+00 + rms(prec ) = 0.94924E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.38726403 + --------------------------------------------------- + free energy TOTEN = -19.38726403 eV + + energy without entropy = -19.38726403 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4066: real time 0.4082 + HAMIL1: cpu time 2.2568: real time 2.2662 + LRDIAG: cpu time 1.1051: real time 1.1097 + LRDIIS: cpu time 5.9720: real time 5.9993 + LRDIAG: cpu time 1.1035: real time 1.1087 + MIXING: cpu time 0.0188: real time 0.0189 + -------------------------------------------- + LOOP: cpu time 11.6537: real time 11.7059 + + Broyden mixing: + rms(total) = 0.44531E+00 rms(broyden)= 0.44504E+00 + rms(prec ) = 0.51604E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8296 + 0.8296 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.54829797 + -V(xc)+E(xc) XCENC = 0.39360154 + PAW double counting = 0.95657271 -0.99270509 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.21968156 + --------------------------------------------------- + free energy TOTEN = -18.41051038 eV + + energy without entropy = -18.41051038 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3911: real time 0.3928 + HAMIL1: cpu time 2.3734: real time 2.3840 + LRDIAG: cpu time 1.1064: real time 1.1109 + LRDIIS: cpu time 5.6533: real time 5.6773 + LRDIAG: cpu time 1.0867: real time 1.0912 + MIXING: cpu time 0.0215: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 11.4779: real time 11.5272 + + Broyden mixing: + rms(total) = 0.22927E+00 rms(broyden)= 0.22925E+00 + rms(prec ) = 0.26416E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3937 + 0.7676 2.0199 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.66637651 + -V(xc)+E(xc) XCENC = 0.74363511 + PAW double counting = 0.71355077 -0.75192195 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.13238801 + --------------------------------------------------- + free energy TOTEN = -18.09350060 eV + + energy without entropy = -18.09350060 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3960: real time 0.3975 + HAMIL1: cpu time 2.4347: real time 2.4451 + LRDIAG: cpu time 1.0957: real time 1.1002 + LRDIIS: cpu time 5.8205: real time 5.8456 + LRDIAG: cpu time 1.0889: real time 1.0934 + MIXING: cpu time 0.0218: real time 0.0219 + -------------------------------------------- + LOOP: cpu time 11.7248: real time 11.7747 + + Broyden mixing: + rms(total) = 0.76131E-01 rms(broyden)= 0.76084E-01 + rms(prec ) = 0.90965E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3136 + 2.2911 0.8249 0.8249 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.32388800 + -V(xc)+E(xc) XCENC = 1.74306605 + PAW double counting = 1.02366616 -1.07810899 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96320349 + --------------------------------------------------- + free energy TOTEN = -17.59846827 eV + + energy without entropy = -17.59846827 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4234: real time 0.4250 + HAMIL1: cpu time 2.4832: real time 2.4938 + LRDIAG: cpu time 1.1044: real time 1.1090 + LRDIIS: cpu time 6.1352: real time 6.1614 + LRDIAG: cpu time 1.0897: real time 1.0942 + MIXING: cpu time 0.0238: real time 0.0238 + -------------------------------------------- + LOOP: cpu time 12.1644: real time 12.2160 + + Broyden mixing: + rms(total) = 0.36201E-01 rms(broyden)= 0.36197E-01 + rms(prec ) = 0.42321E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4015 + 2.5568 1.4552 0.7970 0.7970 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.46997133 + -V(xc)+E(xc) XCENC = 1.96710765 + PAW double counting = 1.12626113 -1.18136519 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.93130399 + --------------------------------------------------- + free energy TOTEN = -17.48927174 eV + + energy without entropy = -17.48927174 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4320: real time 0.4337 + HAMIL1: cpu time 2.5198: real time 2.5305 + LRDIAG: cpu time 1.1036: real time 1.1082 + LRDIIS: cpu time 6.2963: real time 6.3231 + LRDIAG: cpu time 1.0817: real time 1.0862 + MIXING: cpu time 0.0204: real time 0.0205 + -------------------------------------------- + LOOP: cpu time 12.2514: real time 12.3031 + + Broyden mixing: + rms(total) = 0.27268E-01 rms(broyden)= 0.27239E-01 + rms(prec ) = 0.33809E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3737 + 2.5721 1.7669 0.9235 0.9235 0.6827 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.54380906 + -V(xc)+E(xc) XCENC = 2.09628495 + PAW double counting = 1.16444140 -1.21834614 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.93512538 + --------------------------------------------------- + free energy TOTEN = -17.43655422 eV + + energy without entropy = -17.43655422 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3959: real time 0.3976 + HAMIL1: cpu time 2.2538: real time 2.2637 + LRDIAG: cpu time 1.1013: real time 1.1058 + LRDIIS: cpu time 5.6340: real time 5.6584 + LRDIAG: cpu time 1.0870: real time 1.0914 + MIXING: cpu time 0.0198: real time 0.0199 + -------------------------------------------- + LOOP: cpu time 11.2723: real time 11.3209 + + Broyden mixing: + rms(total) = 0.60581E-02 rms(broyden)= 0.60491E-02 + rms(prec ) = 0.69539E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3407 + 2.6331 1.8427 1.0216 0.7221 0.9125 0.9125 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52854060 + -V(xc)+E(xc) XCENC = 2.10758451 + PAW double counting = 1.12273996 -1.17540353 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.95860110 + --------------------------------------------------- + free energy TOTEN = -17.43222076 eV + + energy without entropy = -17.43222076 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3839: real time 0.3854 + HAMIL1: cpu time 2.2399: real time 2.2494 + LRDIAG: cpu time 1.0984: real time 1.1029 + LRDIIS: cpu time 6.5182: real time 6.5462 + LRDIAG: cpu time 1.0867: real time 1.0910 + MIXING: cpu time 0.0206: real time 0.0207 + -------------------------------------------- + LOOP: cpu time 12.1762: real time 12.2278 + + Broyden mixing: + rms(total) = 0.35556E-02 rms(broyden)= 0.35497E-02 + rms(prec ) = 0.41667E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4019 + 2.7161 2.2437 1.5260 0.9235 0.9235 0.7403 0.7403 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52966614 + -V(xc)+E(xc) XCENC = 2.11939289 + PAW double counting = 1.11829719 -1.17113248 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96419078 + --------------------------------------------------- + free energy TOTEN = -17.42729932 eV + + energy without entropy = -17.42729932 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3943: real time 0.3959 + HAMIL1: cpu time 2.2060: real time 2.2152 + LRDIAG: cpu time 1.1014: real time 1.1057 + LRDIIS: cpu time 7.0310: real time 7.0607 + LRDIAG: cpu time 1.0956: real time 1.1000 + MIXING: cpu time 0.0228: real time 0.0229 + -------------------------------------------- + LOOP: cpu time 12.7331: real time 12.7864 + + Broyden mixing: + rms(total) = 0.80883E-03 rms(broyden)= 0.80817E-03 + rms(prec ) = 0.89341E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3481 + 2.6751 2.4218 1.5619 0.9214 0.9214 0.7460 0.7687 0.7687 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53222586 + -V(xc)+E(xc) XCENC = 2.12660248 + PAW double counting = 1.12017771 -1.17310483 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96555696 + --------------------------------------------------- + free energy TOTEN = -17.42410747 eV + + energy without entropy = -17.42410747 + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4135: real time 0.4152 + HAMIL1: cpu time 2.3097: real time 2.3197 + LRDIAG: cpu time 1.1088: real time 1.1134 + LRDIIS: cpu time 7.7292: real time 7.7618 + LRDIAG: cpu time 1.0769: real time 1.0815 + MIXING: cpu time 0.0244: real time 0.0245 + -------------------------------------------- + LOOP: cpu time 13.5723: real time 13.6302 + + Broyden mixing: + rms(total) = 0.57417E-03 rms(broyden)= 0.57390E-03 + rms(prec ) = 0.67389E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3614 + 2.6074 2.6074 1.7156 1.2869 0.9167 0.9167 0.7595 0.7595 0.6830 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53218903 + -V(xc)+E(xc) XCENC = 2.12698860 + PAW double counting = 1.11979462 -1.17269313 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96614315 + --------------------------------------------------- + free energy TOTEN = -17.42424209 eV + + energy without entropy = -17.42424209 + + +----------------------------------------- Iteration 3( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4124: real time 0.4140 + HAMIL1: cpu time 2.4666: real time 2.4769 + LRDIAG: cpu time 1.0850: real time 1.0895 + LRDIIS: cpu time 7.9060: real time 7.9394 + LRDIAG: cpu time 1.0763: real time 1.0807 + MIXING: cpu time 0.0250: real time 0.0251 + -------------------------------------------- + LOOP: cpu time 13.8726: real time 13.9309 + + Broyden mixing: + rms(total) = 0.17782E-03 rms(broyden)= 0.17771E-03 + rms(prec ) = 0.20265E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3807 + 2.8550 2.5485 2.0023 1.4527 0.9201 0.9201 0.9074 0.7369 0.7369 0.7272 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53216565 + -V(xc)+E(xc) XCENC = 2.12738909 + PAW double counting = 1.11930355 -1.17218415 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96642054 + --------------------------------------------------- + free energy TOTEN = -17.42407769 eV + + energy without entropy = -17.42407769 + + +----------------------------------------- Iteration 3( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4121: real time 0.4138 + HAMIL1: cpu time 2.4125: real time 2.4226 + LRDIAG: cpu time 1.0814: real time 1.0858 + LRDIIS: cpu time 7.5032: real time 7.5349 + LRDIAG: cpu time 1.0749: real time 1.0794 + MIXING: cpu time 0.0241: real time 0.0242 + -------------------------------------------- + LOOP: cpu time 13.3254: real time 13.3812 + + Broyden mixing: + rms(total) = 0.48870E-04 rms(broyden)= 0.48737E-04 + rms(prec ) = 0.57232E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3282 + 2.9012 2.4745 2.0521 1.4548 0.9149 0.9149 0.8587 0.8587 0.7595 0.7595 + 0.6613 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53249040 + -V(xc)+E(xc) XCENC = 2.12816400 + PAW double counting = 1.11936691 -1.17224430 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96643986 + --------------------------------------------------- + free energy TOTEN = -17.42364365 eV + + energy without entropy = -17.42364365 + + +----------------------------------------- Iteration 3( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.4089: real time 0.4105 + HAMIL1: cpu time 2.2845: real time 2.2941 + LRDIAG: cpu time 1.0887: real time 1.0932 + LRDIIS: cpu time 7.2687: real time 7.2991 + LRDIAG: cpu time 1.0710: real time 1.0754 + MIXING: cpu time 0.0227: real time 0.0228 + -------------------------------------------- + LOOP: cpu time 13.0102: real time 13.0647 + + Broyden mixing: + rms(total) = 0.23196E-04 rms(broyden)= 0.23169E-04 + rms(prec ) = 0.27551E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3208 + 2.9345 2.4205 2.0710 1.5381 1.1997 0.9191 0.9191 0.9141 0.8061 0.7590 + 0.7590 0.6090 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53255362 + -V(xc)+E(xc) XCENC = 2.12828401 + PAW double counting = 1.11944405 -1.17232199 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96709798 + --------------------------------------------------- + free energy TOTEN = -17.42424552 eV + + energy without entropy = -17.42424552 + + +----------------------------------------- Iteration 3( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4135: real time 0.4151 + HAMIL1: cpu time 2.2653: real time 2.2749 + LRDIAG: cpu time 1.0800: real time 1.0845 + LRDIIS: cpu time 7.6843: real time 7.7165 + LRDIAG: cpu time 1.0706: real time 1.0749 + MIXING: cpu time 0.0261: real time 0.0262 + -------------------------------------------- + LOOP: cpu time 13.4279: real time 13.4840 + + Broyden mixing: + rms(total) = 0.11787E-04 rms(broyden)= 0.11772E-04 + rms(prec ) = 0.12966E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3359 + 2.9402 2.4613 2.1435 1.7403 1.4662 0.9226 0.9226 0.9836 0.9836 0.7484 + 0.7484 0.7388 0.5664 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257494 + -V(xc)+E(xc) XCENC = 2.12832438 + PAW double counting = 1.11950806 -1.17238477 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96631117 + --------------------------------------------------- + free energy TOTEN = -17.42343845 eV + + energy without entropy = -17.42343845 + + +----------------------------------------- Iteration 3( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.3976: real time 0.3994 + HAMIL1: cpu time 2.3322: real time 2.3419 + LRDIAG: cpu time 1.0820: real time 1.0866 + LRDIIS: cpu time 8.0168: real time 8.0502 + LRDIAG: cpu time 1.0715: real time 1.0760 + MIXING: cpu time 0.0278: real time 0.0279 + -------------------------------------------- + LOOP: cpu time 13.8524: real time 13.9103 + + Broyden mixing: + rms(total) = 0.74375E-05 rms(broyden)= 0.74297E-05 + rms(prec ) = 0.87664E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3189 + 2.9317 2.5668 2.2469 1.9641 1.4578 0.9198 0.9198 1.0595 0.7952 0.7952 + 0.7852 0.7852 0.6680 0.5692 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257118 + -V(xc)+E(xc) XCENC = 2.12831937 + PAW double counting = 1.11952742 -1.17240342 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96674465 + --------------------------------------------------- + free energy TOTEN = -17.42387245 eV + + energy without entropy = -17.42387245 + + +----------------------------------------- Iteration 3( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4210: real time 0.4226 + HAMIL1: cpu time 2.4426: real time 2.4526 + LRDIAG: cpu time 1.0861: real time 1.0905 + LRDIIS: cpu time 8.4038: real time 8.4392 + LRDIAG: cpu time 1.0716: real time 1.0759 + MIXING: cpu time 0.0271: real time 0.0272 + -------------------------------------------- + LOOP: cpu time 14.3910: real time 14.4511 + + Broyden mixing: + rms(total) = 0.52841E-05 rms(broyden)= 0.52778E-05 + rms(prec ) = 0.61346E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2799 + 2.9349 2.5984 2.2807 1.9732 1.4767 1.0935 0.9150 0.9150 0.8329 0.8329 + 0.7411 0.7411 0.7627 0.6342 0.4661 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53256950 + -V(xc)+E(xc) XCENC = 2.12831579 + PAW double counting = 1.11953360 -1.17240945 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96649316 + --------------------------------------------------- + free energy TOTEN = -17.42362272 eV + + energy without entropy = -17.42362272 + + +----------------------------------------- Iteration 3( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4188: real time 0.4204 + HAMIL1: cpu time 2.4940: real time 2.5044 + LRDIAG: cpu time 1.0879: real time 1.0924 + LRDIIS: cpu time 8.3378: real time 8.3724 + LRDIAG: cpu time 1.0732: real time 1.0775 + MIXING: cpu time 0.0232: real time 0.0233 + -------------------------------------------- + LOOP: cpu time 14.2211: real time 14.2800 + + Broyden mixing: + rms(total) = 0.41760E-05 rms(broyden)= 0.41710E-05 + rms(prec ) = 0.47168E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2305 + 2.9336 2.6180 2.2777 1.9675 1.4783 1.1474 0.9095 0.9095 0.8130 0.8130 + 0.7497 0.7497 0.7535 0.7535 0.5339 0.2798 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257071 + -V(xc)+E(xc) XCENC = 2.12831688 + PAW double counting = 1.11953432 -1.17241034 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96730803 + --------------------------------------------------- + free energy TOTEN = -17.42443788 eV + + energy without entropy = -17.42443788 + + +----------------------------------------- Iteration 3( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.3888: real time 0.3902 + HAMIL1: cpu time 2.1498: real time 2.1590 + LRDIAG: cpu time 1.0868: real time 1.0911 + LRDIIS: cpu time 7.8369: real time 7.8698 + LRDIAG: cpu time 1.0725: real time 1.0768 + MIXING: cpu time 0.0270: real time 0.0272 + -------------------------------------------- + LOOP: cpu time 13.3707: real time 13.4266 + + Broyden mixing: + rms(total) = 0.31483E-05 rms(broyden)= 0.31430E-05 + rms(prec ) = 0.34972E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1815 + 2.9367 2.6096 2.2775 1.9912 1.4454 1.1854 0.9042 0.9042 0.8674 0.8674 + 0.7573 0.7573 0.7445 0.6508 0.4747 0.4747 0.2369 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257102 + -V(xc)+E(xc) XCENC = 2.12831690 + PAW double counting = 1.11953406 -1.17241014 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96647819 + --------------------------------------------------- + free energy TOTEN = -17.42360838 eV + + energy without entropy = -17.42360838 + + +----------------------------------------- Iteration 3( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4127: real time 0.4143 + HAMIL1: cpu time 2.2559: real time 2.2652 + LRDIAG: cpu time 1.0862: real time 1.0907 + LRDIIS: cpu time 8.0334: real time 8.0669 + LRDIAG: cpu time 1.0752: real time 1.0793 + MIXING: cpu time 0.0273: real time 0.0274 + -------------------------------------------- + LOOP: cpu time 13.7058: real time 13.7626 + + Broyden mixing: + rms(total) = 0.29392E-05 rms(broyden)= 0.29335E-05 + rms(prec ) = 0.32200E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1485 + 2.9412 2.6101 2.2808 2.0125 1.4308 1.2447 0.9060 0.9060 0.8840 0.8840 + 0.7652 0.7652 0.7706 0.6894 0.5506 0.4255 0.4255 0.1813 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257122 + -V(xc)+E(xc) XCENC = 2.12831721 + PAW double counting = 1.11953323 -1.17240936 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96701484 + --------------------------------------------------- + free energy TOTEN = -17.42414498 eV + + energy without entropy = -17.42414498 + + +----------------------------------------- Iteration 3( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.3971: real time 0.3987 + HAMIL1: cpu time 2.3392: real time 2.3488 + LRDIAG: cpu time 1.0862: real time 1.0906 + LRDIIS: cpu time 8.6711: real time 8.7071 + LRDIAG: cpu time 1.0708: real time 1.0751 + MIXING: cpu time 0.0306: real time 0.0308 + -------------------------------------------- + LOOP: cpu time 14.4674: real time 14.5273 + + Broyden mixing: + rms(total) = 0.24755E-05 rms(broyden)= 0.24691E-05 + rms(prec ) = 0.26499E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1096 + 2.9408 2.6133 2.2736 2.0460 1.3625 1.3625 0.9106 0.9106 0.9198 0.9198 + 0.7528 0.7528 0.7289 0.5914 0.5914 0.4353 0.4353 0.3764 0.1583 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257144 + -V(xc)+E(xc) XCENC = 2.12831752 + PAW double counting = 1.11953247 -1.17240852 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96637195 + --------------------------------------------------- + free energy TOTEN = -17.42350193 eV + + energy without entropy = -17.42350193 + + +----------------------------------------- Iteration 3( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.4255: real time 0.4271 + HAMIL1: cpu time 2.4726: real time 2.4830 + LRDIAG: cpu time 1.0904: real time 1.0948 + LRDIIS: cpu time 8.8702: real time 8.9072 + LRDIAG: cpu time 1.0724: real time 1.0768 + MIXING: cpu time 0.0311: real time 0.0312 + -------------------------------------------- + LOOP: cpu time 14.8501: real time 14.9118 + + Broyden mixing: + rms(total) = 0.22991E-05 rms(broyden)= 0.22933E-05 + rms(prec ) = 0.24546E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0735 + 2.9460 2.6017 2.2758 2.0841 1.3536 1.3536 0.9127 0.9127 0.9377 0.9377 + 0.7456 0.7456 0.7477 0.5978 0.4842 0.4842 0.4449 0.4449 0.3159 0.1437 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257135 + -V(xc)+E(xc) XCENC = 2.12831742 + PAW double counting = 1.11953144 -1.17240750 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96698050 + --------------------------------------------------- + free energy TOTEN = -17.42411049 eV + + energy without entropy = -17.42411049 + + +----------------------------------------- Iteration 3( 23) --------------------------------------- + + + POT+DIJ: cpu time 0.4197: real time 0.4214 + HAMIL1: cpu time 2.4768: real time 2.4869 + LRDIAG: cpu time 1.0830: real time 1.0875 + LRDIIS: cpu time 9.2589: real time 9.2973 + LRDIAG: cpu time 1.0726: real time 1.0771 + MIXING: cpu time 0.0288: real time 0.0289 + -------------------------------------------- + LOOP: cpu time 15.2477: real time 15.3108 + + Broyden mixing: + rms(total) = 0.22030E-05 rms(broyden)= 0.21965E-05 + rms(prec ) = 0.23547E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0375 + 2.9449 2.6165 2.2741 2.0897 1.3576 1.3576 0.9131 0.9131 0.9475 0.9475 + 0.7422 0.7422 0.7363 0.5413 0.5413 0.5654 0.5442 0.3319 0.3319 0.1303 + 0.2179 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257139 + -V(xc)+E(xc) XCENC = 2.12831754 + PAW double counting = 1.11953143 -1.17240739 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96642030 + --------------------------------------------------- + free energy TOTEN = -17.42355010 eV + + energy without entropy = -17.42355010 + + +----------------------------------------- Iteration 3( 24) --------------------------------------- + + + POT+DIJ: cpu time 0.3992: real time 0.4007 + HAMIL1: cpu time 2.2656: real time 2.2751 + LRDIAG: cpu time 1.0816: real time 1.0858 + LRDIIS: cpu time 7.7945: real time 7.8272 + LRDIAG: cpu time 1.0732: real time 1.0775 + MIXING: cpu time 0.0279: real time 0.0280 + -------------------------------------------- + LOOP: cpu time 13.5194: real time 13.5753 + + Broyden mixing: + rms(total) = 0.21188E-05 rms(broyden)= 0.21122E-05 + rms(prec ) = 0.22558E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0066 + 2.9435 2.6255 2.2822 2.0799 1.3821 1.3821 0.9120 0.9120 0.9405 0.9405 + 0.7393 0.7393 0.7371 0.6144 0.6144 0.5989 0.4897 0.3271 0.3271 0.1187 + 0.2192 0.2192 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53257125 + -V(xc)+E(xc) XCENC = 2.12831738 + PAW double counting = 1.11953118 -1.17240716 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96638106 + --------------------------------------------------- + free energy TOTEN = -17.42351091 eV + + energy without entropy = -17.42351091 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.302 36.886 + dielectric tensor component 3 : -0.000 -0.044 6.369 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.1127: real time 0.1132 + FORNL : cpu time 1.8693: real time 1.8767 + STRESS: cpu time 5.0779: real time 5.0987 + FORCOR: cpu time 0.1802: real time 0.1809 + OFIELD: cpu time 0.0004: real time 0.0004 + FORLOC: cpu time 0.1127: real time 0.1131 + FORNL : cpu time 1.9084: real time 1.9161 + STRESS: cpu time 4.8685: real time 4.8894 + FORCOR: cpu time 0.1814: real time 0.1822 + OFIELD: cpu time 0.0004: real time 0.0004 + FORNLD: cpu time 5.4204: real time 5.4441 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) + ----------------------------------------------------------------------------- + 0.17630 -0.00007 -0.00004 ( 0.03704 -0.00000 -0.00000) + 0.00009 0.19334 0.01532 ( -0.00000 0.03930 0.05024) + -0.00008 0.01515 -0.05951 ( -0.00000 0.05024 0.05003) + + PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) + ----------------------------------------------------------------------------- + 0.00227 -0.00000 -0.00000 + 0.00000 0.00249 0.00020 + -0.00000 0.00020 -0.00077 + + + POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) + ----------------------------------------------------------------------------------------- + 1.89614 1.89614 4.80229 0.01031 -0.01238 5.80119 ( -4.59803 10.00000) + 1.89614 5.68842 4.80229 -0.02278 0.00781 5.78784 ( -4.59801 10.00000) + 1.89614 9.48070 4.80229 0.00689 -0.00500 5.77028 ( -4.59804 10.00000) + 5.68842 1.89614 4.80229 0.00001 -0.52848 5.82969 ( -4.59961 10.00000) + 5.68842 5.48842 4.80229 0.00001 -0.66781 5.64085 ( -4.60709 10.00000) + 5.68842 9.48070 4.80229 0.00004 -0.54792 5.73768 ( -4.59928 10.00000) + 9.48070 1.89614 4.80229 -0.01026 -0.01240 5.80119 ( -4.59803 10.00000) + 9.48070 5.68842 4.80229 0.02275 0.00783 5.78785 ( -4.59801 10.00000) + 9.48070 9.48070 4.80229 -0.00684 -0.00501 5.77028 ( -4.59804 10.00000) + 1.89614 0.00000 7.20343 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-2.88982 + ion 92 + 1 -1.12214 -0.00005 0.00001 + 2 -0.00000 -5.54504 -0.00090 + 3 0.00001 -0.00127 -2.89170 + ion 93 + 1 -1.12109 -0.00000 -0.00003 + 2 0.00000 -5.53269 0.01250 + 3 0.00001 0.00044 -2.89758 + ion 94 + 1 -1.11974 0.00447 -0.00301 + 2 -0.00344 -5.53315 0.03522 + 3 0.00274 0.00381 -2.88017 + ion 95 + 1 -1.12428 -0.00853 0.00219 + 2 -0.00044 -5.55515 0.00533 + 3 0.00033 -0.00620 -2.88816 + ion 96 + 1 -1.12632 0.00385 0.00315 + 2 -0.00492 -5.52838 0.02903 + 3 -0.00234 0.00133 -2.90530 + ion 97 + 1 -1.11977 -0.00445 0.00299 + 2 0.00343 -5.53321 0.03526 + 3 -0.00270 0.00376 -2.88016 + ion 98 + 1 -1.12429 0.00852 -0.00222 + 2 0.00046 -5.55509 0.00540 + 3 -0.00030 -0.00620 -2.88816 + ion 99 + 1 -1.12631 -0.00387 -0.00319 + 2 0.00492 -5.52844 0.02902 + 3 0.00236 0.00135 -2.90531 + ion 100 + 1 -5.53620 -0.00088 0.00405 + 2 0.01592 -1.11576 0.00779 + 3 0.02069 0.00199 -2.90533 + ion 101 + 1 -5.53536 0.00412 0.00145 + 2 0.01039 -1.12574 0.00141 + 3 -0.00003 0.00435 -2.89119 + ion 102 + 1 -5.53552 -0.00148 -0.00252 + 2 0.00620 -1.12802 0.00341 + 3 -0.02094 -0.00017 -2.88772 + ion 103 + 1 -5.45128 -0.00001 -0.00004 + 2 -0.00001 -1.12198 0.05476 + 3 -0.00000 0.02002 -2.89701 + ion 104 + 1 -5.58291 -0.00001 0.00002 + 2 -0.00003 -1.10993 0.12666 + 3 0.00001 0.18265 -2.78749 + ion 105 + 1 -5.61621 -0.00003 0.00004 + 2 -0.00001 -1.11398 0.03035 + 3 -0.00001 0.01662 -2.90171 + ion 106 + 1 -5.53624 0.00092 -0.00406 + 2 -0.01597 -1.11578 0.00782 + 3 -0.02070 0.00197 -2.90535 + ion 107 + 1 -5.53534 -0.00408 -0.00145 + 2 -0.01039 -1.12576 0.00139 + 3 0.00004 0.00437 -2.89120 + ion 108 + 1 -5.53548 0.00154 0.00249 + 2 -0.00617 -1.12803 0.00341 + 3 0.02089 -0.00015 -2.88772 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 1777.4188: real time 1809.0258 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 266724. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19555. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 1787.367 + User time (sec): 1759.384 + System time (sec): 27.983 + Elapsed time (sec): 1827.951 + + Maximum memory used (kb): 1090000. + Average memory used (kb): N/A + + Minor page faults: 831016 + Major page faults: 24 + Voluntary context switches: 104933 diff --git a/test/data/TiO2/Ti5_m0.2z_OUTCAR b/test/data/TiO2/Ti5_m0.2z_OUTCAR new file mode 100644 index 0000000..9dbf7fa --- /dev/null +++ b/test/data/TiO2/Ti5_m0.2z_OUTCAR @@ -0,0 +1,8408 @@ + vasp.6.3.0 20Jan22 (build Mar 29 2022 16:24:06) complex + + executed on Bridges2 date 2023.01.10 17:44:42 + running on 32 total cores + distrk: each k-point on 4 cores, 8 groups + distr: one band on NCORE= 1 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ICHARG = 2 + LWAVE = .FALSE. + LCHARG = .FALSE. + LVTOT = .FALSE. + NCORE = 1 + KPAR = 8 + EDIFF = 1E-7 + NELM = 80 + PREC = Normal + LREAL = Auto + NELMIN = 4 + ENCUT = 400.0 eV + ISPIN = 1 + ISMEAR = 0 + SIGMA = 0.10 + NSW = 0 + LEPSILON = .TRUE. + LPEAD = .TRUE. + ISYM = 0 + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| For optimal performance we recommend to set | +| NCORE = 2 up to number-of-cores-per-socket | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient on modern | +| multi-core architectures or massively parallel machines. Do your | +| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | +| Unfortunately you need to use the default for GW and RPA | +| calculations (for HF NCORE is supported but not extensively tested | +| yet). | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + VRHFIN =Ti: d3 s1 + LEXCH = PE + EATOM = 1042.5995 eV, 76.6289 Ry + + TITEL = PAW_PBE Ti_pv 07Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 47.880; ZVAL = 10.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 222.335; ENMIN = 166.751 eV + RCLOC = 1.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 482.848 + DEXC = 0.000 + RMAX = 2.564 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.538 radius for radial grids + RDEPT = 1.952 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -4865.3608 2.0000 + 2 0 0.50 -533.1368 2.0000 + 2 1 1.50 -440.5031 6.0000 + 3 0 0.50 -59.3186 2.0000 + 3 1 1.50 -35.7012 6.0000 + 3 2 2.50 -1.9157 3.0000 + 4 0 0.50 -3.7291 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -35.7012140 23 2.300 + 1 -1.3605826 23 2.300 + 2 -1.9156996 23 2.500 + 2 -0.4063033 23 2.500 + 0 -3.7290856 23 2.500 + 0 20.4087390 23 2.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.51 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 10.129 4.216 0.12E-04 0.72E-04 0.60E-07 + 1 9 10.129 5.422 0.84E-04 0.21E-03 0.15E-06 + 2 8 10.129 72.084 0.33E-03 0.35E-04 0.17E-06 + 2 8 10.129 65.965 0.33E-03 0.37E-04 0.17E-06 + 0 9 10.129 41.531 0.17E-03 0.19E-03 0.81E-07 + 0 9 10.129 16.290 0.12E-03 0.14E-03 0.64E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 24.76 + optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry + Optimized for a Real-space Cutoff 1.38 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 + 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 + 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 + 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 + PAW_PBE Ti_pv 07Sep2000 : + energy of atom 1 EATOM=-1042.5995 + kinetic energy error for atom= 0.0037 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 2 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + + + POSCAR: Ti4 O8 + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.167 0.167 0.500- 56 1.94 55 1.94 40 1.94 37 1.94 100 2.00 46 2.00 31 3.06 28 3.06 + 11 3.06 10 3.06 + 2 0.167 0.500 0.500- 56 1.94 41 1.94 38 1.94 57 1.94 101 2.00 47 2.00 11 3.06 32 3.06 + 29 3.06 12 3.06 + 3 0.167 0.833 0.500- 57 1.94 42 1.94 39 1.94 55 1.94 102 2.00 48 2.00 12 3.06 33 3.06 + 30 3.06 10 3.06 + 4 0.500 0.167 0.500- 40 1.94 59 1.94 58 1.94 43 1.94 103 2.00 49 2.00 31 3.06 14 3.06 + 13 3.06 34 3.06 + 5 0.500 0.500 0.479- 104 1.80 41 1.91 44 1.91 59 1.99 60 1.99 50 2.20 32 2.91 35 2.91 + + 6 0.500 0.833 0.500- 60 1.94 42 1.94 58 1.94 45 1.94 105 2.00 51 2.00 15 3.06 33 3.06 + 13 3.06 36 3.06 + 7 0.833 0.167 0.500- 43 1.94 62 1.94 61 1.94 37 1.94 106 2.00 52 2.00 34 3.06 17 3.06 + 16 3.06 28 3.06 + 8 0.833 0.500 0.500- 44 1.94 62 1.94 63 1.94 38 1.94 107 2.00 53 2.00 35 3.06 17 3.06 + 29 3.06 18 3.06 + 9 0.833 0.833 0.500- 63 1.94 45 1.94 61 1.94 39 1.94 108 2.00 54 2.00 36 3.06 18 3.06 + 30 3.06 16 3.06 + 10 0.167 0.000 0.750- 67 1.94 64 1.94 46 1.94 48 1.94 73 2.00 55 2.00 22 3.06 19 3.06 + 1 3.06 3 3.06 + 11 0.167 0.333 0.750- 47 1.94 46 1.94 68 1.94 65 1.94 74 2.00 56 2.00 2 3.06 23 3.06 + 20 3.06 1 3.06 + 12 0.167 0.667 0.750- 48 1.94 69 1.94 66 1.94 47 1.94 75 2.00 57 2.00 3 3.06 24 3.06 + 21 3.06 2 3.06 + 13 0.500 0.000 0.750- 67 1.94 49 1.94 51 1.94 70 1.94 76 2.00 58 2.00 22 3.06 4 3.06 + 25 3.06 6 3.06 + 14 0.500 0.333 0.750- 50 1.94 68 1.94 49 1.94 71 1.94 77 2.00 59 2.00 23 3.06 4 3.06 + 26 3.06 + 15 0.500 0.667 0.750- 51 1.94 69 1.94 50 1.94 72 1.94 78 2.00 60 2.00 6 3.06 24 3.06 + 27 3.06 + 16 0.833 0.000 0.750- 70 1.94 52 1.94 64 1.94 54 1.94 79 2.00 61 2.00 25 3.06 7 3.06 + 19 3.06 9 3.06 + 17 0.833 0.333 0.750- 71 1.94 53 1.94 52 1.94 65 1.94 80 2.00 62 2.00 26 3.06 8 3.06 + 7 3.06 20 3.06 + 18 0.833 0.667 0.750- 54 1.94 72 1.94 66 1.94 53 1.94 81 2.00 63 2.00 27 3.06 9 3.06 + 21 3.06 8 3.06 + 19 0.000 0.000 0.000- 73 1.94 91 1.94 79 1.94 93 1.94 82 2.00 64 2.00 10 3.06 28 3.06 + 16 3.06 30 3.06 + 20 0.000 0.333 0.000- 92 1.94 74 1.94 91 1.94 80 1.94 83 2.00 65 2.00 29 3.06 11 3.06 + 28 3.06 17 3.06 + 21 0.000 0.667 0.000- 93 1.94 75 1.94 81 1.94 92 1.94 84 2.00 66 2.00 30 3.06 12 3.06 + 18 3.06 29 3.06 + 22 0.333 0.000 0.000- 76 1.94 73 1.94 94 1.94 96 1.94 85 2.00 67 2.00 13 3.06 10 3.06 + 31 3.06 33 3.06 + 23 0.333 0.333 0.000- 77 1.94 95 1.94 74 1.94 94 1.94 86 2.00 68 2.00 14 3.06 32 3.06 + 11 3.06 31 3.06 + 24 0.333 0.667 0.000- 96 1.94 78 1.94 75 1.94 95 1.94 87 2.00 69 2.00 33 3.06 15 3.06 + 12 3.06 32 3.06 + 25 0.667 0.000 0.000- 79 1.94 97 1.94 76 1.94 99 1.94 88 2.00 70 2.00 16 3.06 34 3.06 + 13 3.06 36 3.06 + 26 0.667 0.333 0.000- 80 1.94 98 1.94 97 1.94 77 1.94 89 2.00 71 2.00 17 3.06 35 3.06 + 34 3.06 14 3.06 + 27 0.667 0.667 0.000- 81 1.94 99 1.94 78 1.94 98 1.94 90 2.00 72 2.00 18 3.06 36 3.06 + 15 3.06 35 3.06 + 28 0.000 0.167 0.250- 83 1.94 82 1.94 100 1.94 106 1.94 37 2.00 91 2.00 1 3.06 20 3.06 + 19 3.06 7 3.06 + 29 0.000 0.500 0.250- 83 1.94 101 1.94 84 1.94 107 1.94 38 2.00 92 2.00 20 3.06 2 3.06 + 8 3.06 21 3.06 + 30 0.000 0.833 0.250- 84 1.94 102 1.94 82 1.94 108 1.94 39 2.00 93 2.00 21 3.06 3 3.06 + 9 3.06 19 3.06 + 31 0.333 0.167 0.250- 103 1.94 86 1.94 85 1.94 100 1.94 40 2.00 94 2.00 4 3.06 1 3.06 + 23 3.06 22 3.06 + 32 0.333 0.500 0.250- 86 1.94 104 1.94 101 1.94 87 1.94 41 2.00 95 2.00 5 2.91 23 3.06 + 2 3.06 24 3.06 + 33 0.333 0.833 0.250- 87 1.94 105 1.94 102 1.94 85 1.94 42 2.00 96 2.00 24 3.06 6 3.06 + 3 3.06 22 3.06 + 34 0.667 0.167 0.250- 106 1.94 89 1.94 88 1.94 103 1.94 43 2.00 97 2.00 7 3.06 26 3.06 + 25 3.06 4 3.06 + 35 0.667 0.500 0.250- 107 1.94 89 1.94 90 1.94 104 1.94 44 2.00 98 2.00 5 2.91 8 3.06 + 26 3.06 27 3.06 + 36 0.667 0.833 0.250- 90 1.94 108 1.94 88 1.94 105 1.94 45 2.00 99 2.00 9 3.06 27 3.06 + 25 3.06 6 3.06 + 37 0.000 0.167 0.458- 1 1.94 7 1.94 28 2.00 + 38 0.000 0.500 0.458- 2 1.94 8 1.94 29 2.00 + 39 0.000 0.833 0.458- 3 1.94 9 1.94 30 2.00 + 40 0.333 0.167 0.458- 4 1.94 1 1.94 31 2.00 + 41 0.333 0.500 0.458- 5 1.91 2 1.94 32 2.00 + 42 0.333 0.833 0.458- 6 1.94 3 1.94 33 2.00 + 43 0.667 0.167 0.458- 7 1.94 4 1.94 34 2.00 + 44 0.667 0.500 0.458- 5 1.91 8 1.94 35 2.00 + 45 0.667 0.833 0.458- 9 1.94 6 1.94 36 2.00 + 46 0.167 0.167 0.708- 11 1.94 10 1.94 1 2.00 + 47 0.167 0.500 0.708- 11 1.94 12 1.94 2 2.00 + 48 0.167 0.833 0.708- 12 1.94 10 1.94 3 2.00 + 49 0.500 0.167 0.708- 14 1.94 13 1.94 4 2.00 + 50 0.500 0.500 0.708- 14 1.94 15 1.94 5 2.20 + 51 0.500 0.833 0.708- 15 1.94 13 1.94 6 2.00 + 52 0.833 0.167 0.708- 17 1.94 16 1.94 7 2.00 + 53 0.833 0.500 0.708- 17 1.94 18 1.94 8 2.00 + 54 0.833 0.833 0.708- 18 1.94 16 1.94 9 2.00 + 55 0.167 0.000 0.542- 1 1.94 3 1.94 10 2.00 + 56 0.167 0.333 0.542- 2 1.94 1 1.94 11 2.00 + 57 0.167 0.667 0.542- 3 1.94 2 1.94 12 2.00 + 58 0.500 0.000 0.542- 4 1.94 6 1.94 13 2.00 + 59 0.500 0.333 0.542- 4 1.94 5 1.99 14 2.00 + 60 0.500 0.667 0.542- 6 1.94 5 1.99 15 2.00 + 61 0.833 0.000 0.542- 7 1.94 9 1.94 16 2.00 + 62 0.833 0.333 0.542- 8 1.94 7 1.94 17 2.00 + 63 0.833 0.667 0.542- 9 1.94 8 1.94 18 2.00 + 64 0.000 0.000 0.792- 10 1.94 16 1.94 19 2.00 + 65 0.000 0.333 0.792- 11 1.94 17 1.94 20 2.00 + 66 0.000 0.667 0.792- 12 1.94 18 1.94 21 2.00 + 67 0.333 0.000 0.792- 13 1.94 10 1.94 22 2.00 + 68 0.333 0.333 0.792- 14 1.94 11 1.94 23 2.00 + 69 0.333 0.667 0.792- 15 1.94 12 1.94 24 2.00 + 70 0.667 0.000 0.792- 16 1.94 13 1.94 25 2.00 + 71 0.667 0.333 0.792- 17 1.94 14 1.94 26 2.00 + 72 0.667 0.667 0.792- 18 1.94 15 1.94 27 2.00 + 73 0.167 0.000 0.958- 22 1.94 19 1.94 10 2.00 + 74 0.167 0.333 0.958- 23 1.94 20 1.94 11 2.00 + 75 0.167 0.667 0.958- 24 1.94 21 1.94 12 2.00 + 76 0.500 0.000 0.958- 22 1.94 25 1.94 13 2.00 + 77 0.500 0.333 0.958- 23 1.94 26 1.94 14 2.00 + 78 0.500 0.667 0.958- 24 1.94 27 1.94 15 2.00 + 79 0.833 0.000 0.958- 25 1.94 19 1.94 16 2.00 + 80 0.833 0.333 0.958- 26 1.94 20 1.94 17 2.00 + 81 0.833 0.667 0.958- 27 1.94 21 1.94 18 2.00 + 82 0.000 0.000 0.208- 28 1.94 30 1.94 19 2.00 + 83 0.000 0.333 0.208- 29 1.94 28 1.94 20 2.00 + 84 0.000 0.667 0.208- 30 1.94 29 1.94 21 2.00 + 85 0.333 0.000 0.208- 31 1.94 33 1.94 22 2.00 + 86 0.333 0.333 0.208- 32 1.94 31 1.94 23 2.00 + 87 0.333 0.667 0.208- 33 1.94 32 1.94 24 2.00 + 88 0.667 0.000 0.208- 34 1.94 36 1.94 25 2.00 + 89 0.667 0.333 0.208- 35 1.94 34 1.94 26 2.00 + 90 0.667 0.667 0.208- 36 1.94 35 1.94 27 2.00 + 91 0.000 0.167 0.042- 20 1.94 19 1.94 28 2.00 + 92 0.000 0.500 0.042- 20 1.94 21 1.94 29 2.00 + 93 0.000 0.833 0.042- 21 1.94 19 1.94 30 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0.052058529 0.000000000 0.000000000 0.500000000 + + Length of vectors + 0.043948922 0.043948922 0.052058529 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.500000000 0.500000000 0.500000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + -0.250000 -0.250000 0.250000 2.000000 + 0.250000 -0.250000 0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.021974 0.021974 0.026029 2.000000 + -0.021974 0.021974 0.026029 2.000000 + -0.021974 -0.021974 0.026029 2.000000 + 0.021974 -0.021974 0.026029 2.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 8 k-points in 1st BZ + the following 8 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.250000 0.250000 0.250000 0.12500000 1 t-inv F + -0.250000 0.250000 0.250000 0.12500000 2 t-inv F + -0.250000 -0.250000 0.250000 0.12500000 3 t-inv F + 0.250000 -0.250000 0.250000 0.12500000 4 t-inv F + -0.250000 -0.250000 -0.250000 0.12500000 1 t-inv T + 0.250000 -0.250000 -0.250000 0.12500000 2 t-inv T + 0.250000 0.250000 -0.250000 0.12500000 3 t-inv T + -0.250000 0.250000 -0.250000 0.12500000 4 t-inv T + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 476 + number of dos NEDOS = 301 number of ions NIONS = 108 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 150528 + max r-space proj IRMAX = 1791 max aug-charges IRDMAX= 4900 + dimension x,y,z NGX = 56 NGY = 56 NGZ = 48 + dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 96 + support grid NGXF= 112 NGYF= 112 NGZF= 96 + ions per type = 36 72 + NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.31 a.u. + NGXF,Y,Z is equivalent to a cutoff of 16.37, 16.37, 16.62 a.u. + + SYSTEM = unknown system + POSCAR = Ti4 O8 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.55 18.55 15.66*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 80; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00050 -0.00050 + Ionic relaxation + EDIFFG = 0.1E-05 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.296E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 47.88 16.00 + Ionic Valenz + ZVAL = 10.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 792.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.53E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 11.51 77.68 + Fermi-wavevector in a.u.,A,eV,Ry = 1.408670 2.662001 26.998745 1.984352 + Thomas-Fermi vector in A = 2.530804 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= T determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + PEAD related settings: + LPEAD = T switch on PEAD + IPEAD = 4 finite difference order for dpsi/dk + LCALCPOL = F calculate macroscopic polarization + LCALCEPS = F calculate dielectric tensor + EFIELD_PEAD= 0.0000 0.0000 0.0000 + SKIP_EDOTP = F + LRPA = F + SKIP_SCF = F + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 80 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of 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plane-waves: 22590 + maximum index in each direction: + IXMAX= 18 IYMAX= 18 IZMAX= 15 + IXMIN= -18 IYMIN= -18 IZMIN= -15 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 266725. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19556. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + INWAV: cpu time 0.0000: real time 0.0003 + Broyden mixing: mesh for mixing (old mesh) + NGX = 37 NGY = 37 NGZ = 31 + (NGX =112 NGY =112 NGZ = 96) + gives a total of 42439 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 792.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1743 + Maximum index for augmentation-charges 1189 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.165 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.6113: real time 0.6147 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.1775: real time 0.1793 + SETDIJ: cpu time 0.0101: real time 0.0103 + EDDAV: cpu time 11.5644: real time 11.6534 + DOS: cpu time 0.0027: real time 0.0028 + -------------------------------------------- + LOOP: cpu time 11.7548: real time 11.8457 + + eigenvalue-minimisations : 3824 + total energy-change (2. order) : 0.1156126E+05 (-0.3305840E+05) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18847.78814757 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.92276293 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.13964648 + eigenvalues EBANDS = 3589.15061291 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 11561.26358277 eV + + energy without entropy = 11561.40322925 energy(sigma->0) = 11561.33340601 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 11.5510: real time 11.6425 + DOS: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 11.5518: real time 11.6433 + + eigenvalue-minimisations : 3808 + total energy-change (2. order) :-0.9987905E+04 (-0.9556834E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18847.78814757 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.92276293 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.27813881 + eigenvalues EBANDS = -6398.61616534 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 1573.35831220 eV + + energy without entropy = 1573.63645100 energy(sigma->0) = 1573.49738160 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 13.0877: real time 13.1903 + DOS: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 13.0883: real time 13.1909 + + eigenvalue-minimisations : 4432 + total energy-change (2. order) :-0.2643860E+04 (-0.2571542E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18847.78814757 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.92276293 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9042.75425246 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1070.50163612 eV + + energy without entropy = -1070.50163612 energy(sigma->0) = -1070.50163612 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 14.7969: real time 14.9065 + DOS: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 14.7975: real time 14.9071 + + eigenvalue-minimisations : 5064 + total energy-change (2. order) :-0.2026772E+03 (-0.2016499E+03) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18847.78814757 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.92276293 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9245.43149020 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1273.17887386 eV + + energy without entropy = -1273.17887386 energy(sigma->0) = -1273.17887386 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 14.4105: real time 14.5195 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.2074: real time 0.2110 + MIXING: cpu time 0.0116: real time 0.0117 + -------------------------------------------- + LOOP: cpu time 14.6302: real time 14.7429 + + eigenvalue-minimisations : 4944 + total energy-change (2. order) :-0.4995675E+01 (-0.4985231E+01) + number of electron 792.0003055 magnetization + augmentation part 202.2498800 magnetization + + Broyden mixing: + rms(total) = 0.17266E+02 rms(broyden)= 0.17264E+02 + rms(prec ) = 0.19199E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18847.78814757 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.92276293 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9250.42716517 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1278.17454883 eV + + energy without entropy = -1278.17454883 energy(sigma->0) = -1278.17454883 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.1751: real time 0.1764 + SETDIJ: cpu time 0.0092: real time 0.0093 + EDDAV: cpu time 14.3932: real time 14.4991 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2008: real time 0.2036 + MIXING: cpu time 0.0116: real time 0.0117 + -------------------------------------------- + LOOP: cpu time 14.7904: real time 14.9007 + + eigenvalue-minimisations : 4976 + total energy-change (2. order) : 0.3023103E+03 (-0.1971606E+03) + number of electron 792.0002459 magnetization + augmentation part 214.1466497 magnetization + + Broyden mixing: + rms(total) = 0.53207E+01 rms(broyden)= 0.53158E+01 + rms(prec ) = 0.58469E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9664 + 0.9664 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -19072.35770287 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3337.92869218 + PAW double counting = 68284.04141003 -68516.35738099 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8648.93676150 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -975.86423279 eV + + energy without entropy = -975.86423279 energy(sigma->0) = -975.86423279 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.1714: real time 0.1729 + SETDIJ: cpu time 0.0114: real time 0.0114 + EDDAV: cpu time 15.2681: real time 15.3765 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.2077: real time 0.2103 + MIXING: cpu time 0.0115: real time 0.0116 + -------------------------------------------- + LOOP: cpu time 15.6706: real time 15.7833 + + eigenvalue-minimisations : 5336 + total energy-change (2. order) : 0.4119189E+01 (-0.2872393E+02) + number of electron 792.0002651 magnetization + augmentation part 207.3311797 magnetization + + Broyden mixing: + rms(total) = 0.46160E+01 rms(broyden)= 0.46157E+01 + rms(prec ) = 0.48093E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8444 + 0.7374 2.9514 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18916.92814353 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3318.78795770 + PAW double counting = 75313.18001073 -75556.46106588 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8770.14131353 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -971.74504415 eV + + energy without entropy = -971.74504415 energy(sigma->0) = -971.74504415 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.1654: real time 0.1671 + SETDIJ: cpu time 0.0165: real time 0.0166 + EDDAV: cpu time 14.4740: real time 14.5766 + DOS: cpu time 0.0036: real time 0.0036 + CHARGE: cpu time 0.2026: real time 0.2036 + MIXING: cpu time 0.0121: real time 0.0122 + -------------------------------------------- + LOOP: cpu time 14.8742: real time 14.9797 + + eigenvalue-minimisations : 4992 + total energy-change (2. order) :-0.2983036E-01 (-0.1104091E+02) + number of electron 792.0002586 magnetization + augmentation part 215.5736133 magnetization + + Broyden mixing: + rms(total) = 0.33694E+01 rms(broyden)= 0.33693E+01 + rms(prec ) = 0.36688E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2331 + 2.1720 0.9286 0.5986 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18539.74297469 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3304.01507684 + PAW double counting = 93976.31311082 -94291.82228319 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9060.35531466 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -971.77487451 eV + + energy without entropy = -971.77487451 energy(sigma->0) = -971.77487451 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.1644: real time 0.1656 + SETDIJ: cpu time 0.0184: real time 0.0185 + EDDAV: cpu time 14.6359: real time 14.7370 + DOS: cpu time 0.0032: real time 0.0032 + CHARGE: cpu time 0.2052: real time 0.2062 + MIXING: cpu time 0.0113: real time 0.0114 + -------------------------------------------- + LOOP: cpu time 15.0384: real time 15.1420 + + eigenvalue-minimisations : 5048 + total energy-change (2. order) : 0.5542513E+01 (-0.3446232E+01) + number of electron 792.0002633 magnetization + augmentation part 211.4916274 magnetization + + Broyden mixing: + rms(total) = 0.27368E+00 rms(broyden)= 0.27298E+00 + rms(prec ) = 0.29990E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1171 + 2.1694 0.8261 0.8261 0.6469 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18684.18328698 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3308.91010217 + PAW double counting = 88706.13992172 -89002.51095613 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8934.40565241 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.23236126 eV + + energy without entropy = -966.23236126 energy(sigma->0) = -966.23236126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.1697: real time 0.1715 + SETDIJ: cpu time 0.0123: real time 0.0124 + EDDAV: cpu time 15.0195: real time 15.1225 + DOS: cpu time 0.0039: real time 0.0040 + CHARGE: cpu time 0.2120: real time 0.2130 + MIXING: cpu time 0.0118: real time 0.0118 + -------------------------------------------- + LOOP: cpu time 15.4292: real time 15.5351 + + eigenvalue-minimisations : 5184 + total energy-change (2. order) :-0.3242139E-01 (-0.8069167E-01) + number of electron 792.0002628 magnetization + augmentation part 211.5024610 magnetization + + Broyden mixing: + rms(total) = 0.20493E+00 rms(broyden)= 0.20486E+00 + rms(prec ) = 0.22139E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2794 + 2.4441 1.7067 1.0696 0.6521 0.5243 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18706.56389986 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3310.49019517 + PAW double counting = 88848.69047559 -89147.11941521 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8911.57964870 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.26478265 eV + + energy without entropy = -966.26478265 energy(sigma->0) = -966.26478265 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.1608: real time 0.1625 + SETDIJ: cpu time 0.0184: real time 0.0185 + EDDAV: cpu time 13.2274: real time 13.3182 + DOS: cpu time 0.0028: real time 0.0029 + CHARGE: cpu time 0.2100: real time 0.2111 + MIXING: cpu time 0.0126: real time 0.0126 + -------------------------------------------- + LOOP: cpu time 13.6321: real time 13.7258 + + eigenvalue-minimisations : 4472 + total energy-change (2. order) :-0.6297133E-01 (-0.4802595E-01) + number of electron 792.0002618 magnetization + augmentation part 211.4981220 magnetization + + Broyden mixing: + rms(total) = 0.21687E+00 rms(broyden)= 0.21684E+00 + rms(prec ) = 0.26166E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2635 + 2.5409 1.8359 1.0084 1.0084 0.5938 0.5938 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18747.26933969 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3313.34600594 + PAW double counting = 89274.36387992 -89576.91731966 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.66849084 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.32775398 eV + + energy without entropy = -966.32775398 energy(sigma->0) = -966.32775398 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.1606: real time 0.1623 + SETDIJ: cpu time 0.0175: real time 0.0175 + EDDAV: cpu time 15.1891: real time 15.2926 + DOS: cpu time 0.0030: real time 0.0030 + CHARGE: cpu time 0.2085: real time 0.2095 + MIXING: cpu time 0.0133: real time 0.0134 + -------------------------------------------- + LOOP: cpu time 15.5920: real time 15.6983 + + eigenvalue-minimisations : 5296 + total energy-change (2. order) : 0.5534708E-01 (-0.4995036E-01) + number of electron 792.0002627 magnetization + augmentation part 211.1909330 magnetization + + Broyden mixing: + rms(total) = 0.53464E-01 rms(broyden)= 0.53344E-01 + rms(prec ) = 0.62441E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2342 + 2.5944 1.5387 1.5387 0.9757 0.8224 0.5849 0.5849 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18744.61816363 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.72156223 + PAW double counting = 89325.77974328 -89627.62913085 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8872.34392829 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.27240691 eV + + energy without entropy = -966.27240691 energy(sigma->0) = -966.27240691 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.1693: real time 0.1710 + SETDIJ: cpu time 0.0108: real time 0.0108 + EDDAV: cpu time 15.1876: real time 15.2907 + DOS: cpu time 0.0031: real time 0.0031 + CHARGE: cpu time 0.2105: real time 0.2115 + MIXING: cpu time 0.0127: real time 0.0128 + -------------------------------------------- + LOOP: cpu time 15.5939: real time 15.6999 + + eigenvalue-minimisations : 5304 + total energy-change (2. order) : 0.9613285E-03 (-0.2029435E-02) + number of electron 792.0002626 magnetization + augmentation part 211.2424143 magnetization + + Broyden mixing: + rms(total) = 0.20333E-01 rms(broyden)= 0.20322E-01 + rms(prec ) = 0.24226E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1931 + 2.6107 1.7215 1.7215 0.9237 0.7014 0.7014 0.5348 0.6299 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18744.62298953 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.76829306 + PAW double counting = 89360.61289481 -89662.46211641 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8872.38503787 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.27144558 eV + + energy without entropy = -966.27144558 energy(sigma->0) = -966.27144558 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.1546: real time 0.1563 + SETDIJ: cpu time 0.0226: real time 0.0227 + EDDAV: cpu time 15.2006: real time 15.3033 + DOS: cpu time 0.0032: real time 0.0032 + CHARGE: cpu time 0.2091: real time 0.2101 + MIXING: cpu time 0.0130: real time 0.0131 + -------------------------------------------- + LOOP: cpu time 15.6031: real time 15.7087 + + eigenvalue-minimisations : 5312 + total energy-change (2. order) : 0.1603182E-03 (-0.1268233E-03) + number of electron 792.0002626 magnetization + augmentation part 211.2479024 magnetization + + Broyden mixing: + rms(total) = 0.11794E-01 rms(broyden)= 0.11792E-01 + rms(prec ) = 0.13799E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2207 + 2.5786 1.8065 1.8065 1.0582 0.9699 0.9699 0.5736 0.5736 0.6494 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18745.65773403 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.83522521 + PAW double counting = 89353.15830150 -89654.91872094 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.50586736 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.27128526 eV + + energy without entropy = -966.27128526 energy(sigma->0) = -966.27128526 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.1645: real time 0.1663 + SETDIJ: cpu time 0.0138: real time 0.0139 + EDDAV: cpu time 15.1996: real time 15.3031 + DOS: cpu time 0.0032: real time 0.0032 + CHARGE: cpu time 0.2126: real time 0.2138 + MIXING: cpu time 0.0144: real time 0.0145 + -------------------------------------------- + LOOP: cpu time 15.6082: real time 15.7148 + + eigenvalue-minimisations : 5280 + total energy-change (2. order) :-0.1339922E-03 (-0.1032079E-03) + number of electron 792.0002625 magnetization + augmentation part 211.2387828 magnetization + + Broyden mixing: + rms(total) = 0.10414E-01 rms(broyden)= 0.10411E-01 + rms(prec ) = 0.12590E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2265 + 2.6865 2.1477 2.1477 0.8935 0.8935 0.8891 0.8891 0.5861 0.5861 0.5461 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18746.77697252 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.88495108 + PAW double counting = 89332.59362552 -89634.17073982 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8870.61979387 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.27141925 eV + + energy without entropy = -966.27141925 energy(sigma->0) = -966.27141925 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.1649: real time 0.1667 + SETDIJ: cpu time 0.0168: real time 0.0169 + EDDAV: cpu time 15.1765: real time 15.2833 + DOS: cpu time 0.0034: real time 0.0035 + CHARGE: cpu time 0.2051: real time 0.2061 + MIXING: cpu time 0.0132: real time 0.0133 + -------------------------------------------- + LOOP: cpu time 15.5800: real time 15.6898 + + eigenvalue-minimisations : 5280 + total energy-change (2. order) : 0.4747948E-04 (-0.1498362E-03) + number of electron 792.0002625 magnetization + augmentation part 211.2554652 magnetization + + Broyden mixing: + rms(total) = 0.56661E-02 rms(broyden)= 0.56623E-02 + rms(prec ) = 0.65048E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2028 + 2.7396 2.4620 1.8987 0.8200 0.8200 0.9545 0.9545 0.8472 0.5840 0.5840 + 0.5658 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18747.50253044 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.94055162 + PAW double counting = 89330.97446647 -89632.49445073 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8870.00691905 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.27137177 eV + + energy without entropy = -966.27137177 energy(sigma->0) = -966.27137177 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.1594: real time 0.1606 + SETDIJ: cpu time 0.0236: real time 0.0237 + EDDAV: cpu time 15.2001: real time 15.3033 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.2086: real time 0.2097 + MIXING: cpu time 0.0146: real time 0.0146 + -------------------------------------------- + LOOP: cpu time 15.6075: real time 15.7132 + + eigenvalue-minimisations : 5312 + total energy-change (2. order) : 0.1589549E-04 (-0.1506078E-04) + number of electron 792.0002625 magnetization + augmentation part 211.2514042 magnetization + + Broyden mixing: + rms(total) = 0.23108E-02 rms(broyden)= 0.23091E-02 + rms(prec ) = 0.27706E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1716 + 2.8184 2.4637 1.8564 1.0259 1.0259 0.8719 0.8719 0.7108 0.7108 0.5876 + 0.5876 0.5285 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18747.80882929 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.95351694 + PAW double counting = 89325.65428641 -89627.15235484 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.73548546 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.27135588 eV + + energy without entropy = -966.27135588 energy(sigma->0) = -966.27135588 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 0.1653: real time 0.1671 + SETDIJ: cpu time 0.0135: real time 0.0136 + EDDAV: cpu time 15.0355: real time 15.1397 + DOS: cpu time 0.0035: real time 0.0036 + CHARGE: cpu time 0.2051: real time 0.2061 + MIXING: cpu time 0.0147: real time 0.0148 + -------------------------------------------- + LOOP: cpu time 15.4376: real time 15.5447 + + eigenvalue-minimisations : 5232 + total energy-change (2. order) :-0.9448413E-06 (-0.2328983E-05) + number of electron 792.0002625 magnetization + augmentation part 211.2512096 magnetization + + Broyden mixing: + rms(total) = 0.19928E-02 rms(broyden)= 0.19925E-02 + rms(prec ) = 0.24039E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1710 + 2.9122 2.4496 1.8091 1.1711 1.1711 0.9002 0.9002 0.7943 0.7943 0.6581 + 0.5703 0.5703 0.5223 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18747.87827684 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.95608648 + PAW double counting = 89325.04961012 -89626.54811179 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.66817515 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.27135682 eV + + energy without entropy = -966.27135682 energy(sigma->0) = -966.27135682 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 0.1632: real time 0.1643 + SETDIJ: cpu time 0.0177: real time 0.0178 + EDDAV: cpu time 15.2612: real time 15.3655 + DOS: cpu time 0.0035: real time 0.0035 + CHARGE: cpu time 0.2106: real time 0.2117 + MIXING: cpu time 0.0154: real time 0.0155 + -------------------------------------------- + LOOP: cpu time 15.6715: real time 15.7783 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) : 0.5105539E-06 (-0.6112660E-06) + number of electron 792.0002625 magnetization + augmentation part 211.2502395 magnetization + + Broyden mixing: + rms(total) = 0.14527E-02 rms(broyden)= 0.14527E-02 + rms(prec ) = 0.17545E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1610 + 2.8897 2.5008 1.7344 1.7344 0.8402 0.8402 0.9487 0.8951 0.8951 0.7664 + 0.5811 0.5811 0.5550 0.4915 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18747.96037889 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.95896186 + PAW double counting = 89324.59437924 -89626.09433378 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.58749509 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.27135631 eV + + energy without entropy = -966.27135631 energy(sigma->0) = -966.27135631 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 20) --------------------------------------- + + + POTLOK: cpu time 0.1600: real time 0.1617 + SETDIJ: cpu time 0.0185: real time 0.0186 + EDDAV: cpu time 15.0098: real time 15.1098 + DOS: cpu time 0.0034: real time 0.0034 + CHARGE: cpu time 0.2090: real time 0.2100 + MIXING: cpu time 0.0155: real time 0.0156 + -------------------------------------------- + LOOP: cpu time 15.4162: real time 15.5190 + + eigenvalue-minimisations : 5216 + total energy-change (2. order) : 0.2499175E-05 (-0.9188553E-06) + number of electron 792.0002625 magnetization + augmentation part 211.2488412 magnetization + + Broyden mixing: + rms(total) = 0.41655E-03 rms(broyden)= 0.41611E-03 + rms(prec ) = 0.50435E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1837 + 2.9188 2.5190 1.9131 1.9131 0.9666 0.9232 0.9232 0.9137 0.9137 0.7986 + 0.7986 0.5861 0.5861 0.5830 0.4979 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18747.97486082 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.95749358 + PAW double counting = 89323.72031840 -89625.21830607 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.57350926 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.27135381 eV + + energy without entropy = -966.27135381 energy(sigma->0) = -966.27135381 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 21) --------------------------------------- + + + POTLOK: cpu time 0.1662: real time 0.1673 + SETDIJ: cpu time 0.0141: real time 0.0141 + EDDAV: cpu time 14.1664: real time 14.2640 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2085: real time 0.2109 + MIXING: cpu time 0.0162: real time 0.0163 + -------------------------------------------- + LOOP: cpu time 14.5720: real time 14.6734 + + eigenvalue-minimisations : 4864 + total energy-change (2. order) :-0.4067406E-06 (-0.1859761E-06) + number of electron 792.0002625 magnetization + augmentation part 211.2486405 magnetization + + Broyden mixing: + rms(total) = 0.24765E-03 rms(broyden)= 0.24739E-03 + rms(prec ) = 0.29980E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1719 + 2.9621 2.6351 1.9994 1.9994 0.8244 0.8244 0.9735 0.9735 0.8898 0.8898 + 0.8040 0.7440 0.5831 0.5831 0.5758 0.4896 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18747.96830455 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.95622646 + PAW double counting = 89323.80367543 -89625.30446744 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.57599448 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.27135422 eV + + energy without entropy = -966.27135422 energy(sigma->0) = -966.27135422 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 22) --------------------------------------- + + + POTLOK: cpu time 0.1676: real time 0.1694 + SETDIJ: cpu time 0.0123: real time 0.0123 + EDDAV: cpu time 10.9896: real time 11.0669 + DOS: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 11.1699: real time 11.2490 + + eigenvalue-minimisations : 3520 + total energy-change (2. order) : 0.7504423E-07 (-0.3705483E-07) + number of electron 792.0002625 magnetization + augmentation part 211.2486405 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48580.05823812 + -Hartree energ DENC = -18747.97248879 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.95602474 + PAW double counting = 89323.61584300 -89625.11714601 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.57109744 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.27135414 eV + + energy without entropy = -966.27135414 energy(sigma->0) = -966.27135414 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 1.0397 0.7215 + (the norm of the test charge is 1.0000) + 1 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+-------------------------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| Linear response in principle supports LREAL = Auto (or | +| LREAL=.TRUE.). However, in some cases we have found that the | +| real-space projection is not sufficiently accurate. | +| I strongly recommend that you switch it off by setting | +| LREAL=.FALSE. | +| | + ----------------------------------------------------------------------------- + + Linear response reoptimize wavefunctions + Linear response to external field (no local field effect), progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.4585: real time 0.4617 + HAMIL1: cpu time 6.5598: real time 12.6633 + LRDIAG: cpu time 1.4077: real time 1.8959 + LRDIIS: cpu time 3.7878: real time 3.8153 + LRDIAG: cpu time 1.3067: real time 1.3142 + -------------------------------------------- + LOOP: cpu time 13.5485: real time 20.1792 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.88152433 + --------------------------------------------------- + free energy TOTEN = -16.88152433 eV + + energy without entropy = -16.88152433 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.3652: real time 0.3676 + HAMIL1: cpu time 2.0684: real time 2.0853 + LRDIAG: cpu time 1.3225: real time 1.3302 + LRDIIS: cpu time 3.0975: real time 3.1187 + LRDIAG: cpu time 1.2924: real time 1.2999 + -------------------------------------------- + LOOP: cpu time 8.1717: real time 8.2281 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.44926820 + --------------------------------------------------- + free energy TOTEN = -20.44926820 eV + + energy without entropy = -20.44926820 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3659: real time 0.3682 + HAMIL1: cpu time 2.0769: real time 2.0901 + LRDIAG: cpu time 1.3254: real time 1.3326 + LRDIIS: cpu time 3.3186: real time 3.3399 + LRDIAG: cpu time 1.3142: real time 1.3244 + -------------------------------------------- + LOOP: cpu time 8.4018: real time 8.4566 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.85043552 + --------------------------------------------------- + free energy TOTEN = -20.85043552 eV + + energy without entropy = -20.85043552 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3674: real time 0.3701 + HAMIL1: cpu time 2.0550: real time 2.0713 + LRDIAG: cpu time 1.3168: real time 1.3271 + LRDIIS: cpu time 3.9289: real time 3.9607 + LRDIAG: cpu time 1.2848: real time 1.2947 + -------------------------------------------- + LOOP: cpu time 8.9770: real time 9.0487 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.86718678 + --------------------------------------------------- + free energy TOTEN = -20.86718678 eV + + energy without entropy = -20.86718678 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3685: real time 0.3714 + HAMIL1: cpu 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+ -------------------------------------------- + LOOP: cpu time 9.2068: real time 9.2791 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.86928769 + --------------------------------------------------- + free energy TOTEN = -20.86928769 eV + + energy without entropy = -20.86928769 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3652: real time 0.3679 + HAMIL1: cpu time 2.0748: real time 2.0914 + LRDIAG: cpu time 1.3133: real time 1.3231 + LRDIIS: cpu time 4.0813: real time 4.1132 + LRDIAG: cpu time 1.3060: real time 1.3136 + -------------------------------------------- + LOOP: cpu time 9.1431: real time 9.2123 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.86929535 + --------------------------------------------------- + free energy TOTEN = -20.86929535 eV + + energy without entropy = -20.86929535 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3681: real time 0.3704 + HAMIL1: cpu time 2.0698: real time 2.0830 + LRDIAG: cpu time 1.3293: real time 1.3366 + LRDIIS: cpu time 4.4400: real time 4.4676 + LRDIAG: cpu time 1.3062: real time 1.3133 + -------------------------------------------- + LOOP: cpu time 9.5184: real time 9.5765 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.86929653 + --------------------------------------------------- + free energy TOTEN = -20.86929653 eV + + energy without entropy = -20.86929653 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3635: real time 0.3657 + HAMIL1: cpu time 2.0787: real time 2.0924 + LRDIAG: cpu time 1.3167: real time 1.3270 + LRDIIS: cpu time 5.0471: real time 5.0872 + LRDIAG: cpu time 1.3015: real time 1.3114 + -------------------------------------------- + LOOP: cpu time 10.1138: real time 10.1905 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.86929677 + --------------------------------------------------- + free energy TOTEN = -20.86929677 eV + + energy without entropy = -20.86929677 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3690: real time 0.3717 + HAMIL1: cpu time 2.0770: real time 2.0942 + LRDIAG: cpu time 1.3200: real time 1.3306 + LRDIIS: cpu time 5.2687: real time 5.3127 + LRDIAG: cpu time 1.3021: real time 1.3123 + -------------------------------------------- + LOOP: cpu time 10.3408: real time 10.4258 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.86929680 + --------------------------------------------------- + free energy TOTEN = -20.86929680 eV + + energy without entropy = -20.86929680 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 41.739 0.000 -0.000 + dielectric tensor component 1 : 7.076 0.000 -0.000 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 1.2469: real time 1.7913 + HAMIL1: cpu time 13.1979: real time 20.9205 + LRDIAG: cpu time 1.4647: real time 1.8856 + LRDIIS: cpu time 3.8054: real time 3.8293 + LRDIAG: cpu time 1.3261: real time 1.3339 + -------------------------------------------- + LOOP: cpu time 21.0445: real time 29.7655 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.16152736 + --------------------------------------------------- + free energy TOTEN = -17.16152736 eV + + energy without entropy = -17.16152736 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.3679: real time 0.3712 + HAMIL1: cpu time 1.9881: real time 2.1916 + LRDIAG: cpu time 1.3202: real time 1.3277 + LRDIIS: cpu time 3.1242: real time 3.1438 + LRDIAG: cpu time 1.3076: real time 1.3148 + -------------------------------------------- + LOOP: cpu time 8.1327: real time 8.3746 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.74181311 + --------------------------------------------------- + free energy TOTEN = -20.74181311 eV + + energy without entropy = -20.74181311 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3671: real time 0.3693 + HAMIL1: cpu time 2.0766: real time 2.0898 + LRDIAG: cpu time 1.3215: real time 1.3290 + LRDIIS: cpu time 3.3850: real time 3.4054 + LRDIAG: cpu time 1.3064: real time 1.3133 + -------------------------------------------- + LOOP: cpu time 8.4771: real time 8.5280 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.13743517 + --------------------------------------------------- + free energy TOTEN = -21.13743517 eV + + energy without entropy = -21.13743517 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3689: real time 0.3711 + HAMIL1: cpu time 2.0744: real time 2.0865 + LRDIAG: cpu time 1.3309: real time 1.3383 + LRDIIS: cpu time 3.8922: real time 3.9150 + LRDIAG: cpu time 1.3106: real time 1.3181 + -------------------------------------------- + LOOP: cpu time 8.9925: real time 9.0452 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.15440699 + --------------------------------------------------- + free energy TOTEN = -21.15440699 eV + + energy without entropy = -21.15440699 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3691: real time 0.3714 + HAMIL1: cpu time 2.0683: real time 2.0808 + LRDIAG: cpu time 1.3215: real time 1.3288 + LRDIIS: cpu time 4.0158: real time 4.0395 + LRDIAG: cpu time 1.3112: real time 1.3186 + -------------------------------------------- + LOOP: cpu time 9.1020: real time 9.1558 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.15642170 + --------------------------------------------------- + free energy TOTEN = -21.15642170 eV + + energy without entropy = -21.15642170 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3697: real time 0.3720 + HAMIL1: cpu time 2.0779: real time 2.0903 + LRDIAG: cpu time 1.3277: real time 1.3350 + LRDIIS: cpu time 4.0432: real time 4.0671 + LRDIAG: cpu time 1.3193: real time 1.3274 + -------------------------------------------- + LOOP: cpu time 9.1495: real time 9.2041 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.15656643 + --------------------------------------------------- + free energy TOTEN = -21.15656643 eV + + energy without entropy = -21.15656643 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3681: real time 0.3706 + HAMIL1: cpu time 2.0631: real time 2.0833 + LRDIAG: cpu time 1.3359: real time 1.3470 + LRDIIS: cpu time 4.0908: real time 4.1184 + LRDIAG: cpu time 1.3217: real time 1.3298 + -------------------------------------------- + LOOP: cpu time 9.1821: real time 9.2522 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.15657395 + --------------------------------------------------- + free energy TOTEN = -21.15657395 eV + + energy without entropy = -21.15657395 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3658: real time 0.3681 + HAMIL1: cpu time 2.0681: real time 2.0810 + LRDIAG: cpu time 1.3354: real time 1.3430 + LRDIIS: cpu time 4.3804: real time 4.4085 + LRDIAG: cpu time 1.3125: real time 1.3200 + -------------------------------------------- + LOOP: cpu time 9.4674: real time 9.5262 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.15657505 + --------------------------------------------------- + free energy TOTEN = -21.15657505 eV + + energy without entropy = -21.15657505 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3600: real time 0.3621 + HAMIL1: cpu time 2.0795: real time 2.0923 + LRDIAG: cpu time 1.3161: real time 1.3235 + LRDIIS: cpu time 5.0767: real time 5.1076 + LRDIAG: cpu time 1.3086: real time 1.3161 + -------------------------------------------- + LOOP: cpu time 10.1538: real time 10.2151 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.15657532 + --------------------------------------------------- + free energy TOTEN = -21.15657532 eV + + energy without entropy = -21.15657532 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3683: real time 0.3705 + HAMIL1: cpu time 2.0830: real time 2.0959 + LRDIAG: cpu time 1.3189: real time 1.3264 + LRDIIS: cpu time 5.1975: real time 5.2297 + LRDIAG: cpu time 1.2992: real time 1.3069 + -------------------------------------------- + LOOP: cpu time 10.2883: real time 10.3509 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -21.15657535 + --------------------------------------------------- + free energy TOTEN = -21.15657535 eV + + energy without entropy = -21.15657535 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : 0.000 42.313 -0.000 + dielectric tensor component 2 : 0.000 7.159 -0.000 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.8962: real time 1.0699 + HAMIL1: cpu time 5.9266: real time 7.0488 + LRDIAG: cpu time 1.4225: real time 2.0964 + LRDIIS: cpu time 3.9677: real time 3.9908 + LRDIAG: cpu time 1.3004: real time 1.3073 + -------------------------------------------- + LOOP: cpu time 13.5499: real time 15.5511 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.46456829 + --------------------------------------------------- + free energy TOTEN = -16.46456829 eV + + energy without entropy = -16.46456829 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.7157: real time 0.7193 + HAMIL1: cpu time 2.0798: real time 2.1030 + LRDIAG: cpu time 1.3216: real time 1.3288 + LRDIIS: cpu time 3.2709: real time 3.2910 + LRDIAG: cpu time 1.3140: real time 1.3227 + -------------------------------------------- + LOOP: cpu time 8.7248: real time 8.7880 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.38830315 + --------------------------------------------------- + free energy TOTEN = -19.38830315 eV + + energy without entropy = -19.38830315 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3681: real time 0.3705 + HAMIL1: cpu time 2.0715: real time 2.0874 + LRDIAG: cpu time 1.3275: real time 1.3376 + LRDIIS: cpu time 3.3442: real time 3.3657 + LRDIAG: cpu time 1.2934: real time 1.3014 + -------------------------------------------- + LOOP: cpu time 8.4337: real time 8.4923 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.58286570 + --------------------------------------------------- + free energy TOTEN = -19.58286570 eV + + energy without entropy = -19.58286570 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3694: real time 0.3716 + HAMIL1: cpu time 2.0679: real time 2.0808 + LRDIAG: cpu time 1.3332: real time 1.3406 + LRDIIS: cpu time 4.0964: real time 4.1219 + LRDIAG: cpu time 1.3013: real time 1.3084 + -------------------------------------------- + LOOP: cpu time 9.1927: real time 9.2485 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59352690 + --------------------------------------------------- + free energy TOTEN = -19.59352690 eV + + energy without entropy = -19.59352690 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3665: real time 0.3686 + HAMIL1: cpu time 2.0858: real time 2.0987 + LRDIAG: cpu time 1.3351: real time 1.3427 + LRDIIS: cpu time 3.9705: real time 3.9951 + LRDIAG: cpu time 1.2958: real time 1.3031 + -------------------------------------------- + LOOP: cpu time 9.0836: real time 9.1387 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59446077 + --------------------------------------------------- + free energy TOTEN = -19.59446077 eV + + energy without entropy = -19.59446077 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3656: real time 0.3677 + HAMIL1: cpu time 2.0908: real time 2.1035 + LRDIAG: cpu time 1.3223: real time 1.3300 + LRDIIS: cpu time 4.1735: real time 4.1991 + LRDIAG: cpu time 1.3111: real time 1.3185 + -------------------------------------------- + LOOP: cpu time 9.2729: real time 9.3291 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59455750 + --------------------------------------------------- + free energy TOTEN = -19.59455750 eV + + energy without entropy = -19.59455750 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3686: real time 0.3707 + HAMIL1: cpu time 2.0829: real time 2.0955 + LRDIAG: cpu time 1.3430: real time 1.3508 + LRDIIS: cpu time 4.0507: real time 4.0758 + LRDIAG: cpu time 1.3138: real time 1.3214 + -------------------------------------------- + LOOP: cpu time 9.1675: real time 9.2234 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59456232 + --------------------------------------------------- + free energy TOTEN = -19.59456232 eV + + energy without entropy = -19.59456232 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3652: real time 0.3674 + HAMIL1: cpu time 2.0757: real time 2.0885 + LRDIAG: cpu time 1.3474: real time 1.3550 + LRDIIS: cpu time 4.3901: real time 4.4165 + LRDIAG: cpu time 1.2972: real time 1.3045 + -------------------------------------------- + LOOP: cpu time 9.4971: real time 9.5541 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59456290 + --------------------------------------------------- + free energy TOTEN = -19.59456290 eV + + energy without entropy = -19.59456290 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3698: real time 0.3723 + HAMIL1: cpu time 2.0836: real time 2.0978 + LRDIAG: cpu time 1.3253: real time 1.3342 + LRDIIS: cpu time 5.0518: real time 5.0837 + LRDIAG: cpu time 1.3227: real time 1.3303 + -------------------------------------------- + LOOP: cpu time 10.1577: real time 10.2233 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59456301 + --------------------------------------------------- + free energy TOTEN = -19.59456301 eV + + energy without entropy = -19.59456301 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3661: real time 0.3683 + HAMIL1: cpu time 2.0819: real time 2.0945 + LRDIAG: cpu time 1.3202: real time 1.3277 + LRDIIS: cpu time 5.2905: real time 5.3223 + LRDIAG: cpu time 1.3121: real time 1.3196 + -------------------------------------------- + LOOP: cpu time 10.3786: real time 10.4404 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59456303 + --------------------------------------------------- + free energy TOTEN = -19.59456303 eV + + energy without entropy = -19.59456303 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 39.189 + dielectric tensor component 3 : 0.000 -0.000 6.704 + + +-------------------------------------------------------------------------------------------------------- + + + + + HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) + ------------------------------------------------------ + 7.075500 0.000000 0.000001 + 0.000002 7.159140 -0.000005 + -0.000003 -0.000008 6.704380 + ------------------------------------------------------ + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.5087: real time 0.5116 + HAMIL1: cpu time 4.2866: real time 4.5471 + LRDIAG: cpu time 1.4635: real time 1.9696 + LRDIIS: cpu time 3.7916: real time 3.8154 + LRDIAG: cpu time 1.3222: real time 1.3296 + -------------------------------------------- + LOOP: cpu time 11.3848: real time 12.1869 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.88152433 + --------------------------------------------------- + free energy TOTEN = -16.88152433 eV + + energy without entropy = -16.88152433 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.3680: real time 0.3702 + HAMIL1: cpu time 2.1856: real time 2.2342 + LRDIAG: cpu time 1.3294: real time 1.3368 + LRDIIS: cpu time 3.0951: real time 3.1140 + LRDIAG: cpu time 1.3099: real time 1.3171 + MIXING: cpu time 0.0097: real time 0.0118 + -------------------------------------------- + LOOP: cpu time 8.7765: real time 8.8664 + + Broyden mixing: + rms(total) = 0.63718E+00 rms(broyden)= 0.63598E+00 + rms(prec ) = 0.72995E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.44926820 + --------------------------------------------------- + free energy TOTEN = -20.44926820 eV + + energy without entropy = -20.44926820 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3664: real time 0.3688 + HAMIL1: cpu time 2.0443: real time 2.0584 + LRDIAG: cpu time 1.3165: real time 1.3250 + LRDIIS: cpu time 4.0504: real time 4.0796 + LRDIAG: cpu time 1.2890: real time 1.2973 + MIXING: cpu time 0.0121: real time 0.0122 + -------------------------------------------- + LOOP: cpu time 9.5797: real time 9.6461 + + Broyden mixing: + rms(total) = 0.36091E+00 rms(broyden)= 0.36081E+00 + rms(prec ) = 0.41208E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8949 + 1.8949 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26513209 + -V(xc)+E(xc) XCENC = 0.33313651 + PAW double counting = 0.24956125 -0.27700610 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.32232478 + --------------------------------------------------- + free energy TOTEN = -20.28176521 eV + + energy without entropy = -20.28176521 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3611: real time 0.3635 + HAMIL1: cpu time 2.0604: real time 2.0751 + LRDIAG: cpu time 1.3263: real time 1.3349 + LRDIIS: cpu time 4.2388: real time 4.2683 + LRDIAG: cpu time 1.2894: real time 1.2975 + MIXING: cpu time 0.0123: real time 0.0124 + -------------------------------------------- + LOOP: cpu time 9.7971: real time 9.8644 + + Broyden mixing: + rms(total) = 0.11848E+00 rms(broyden)= 0.11846E+00 + rms(prec ) = 0.13250E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4860 + 0.7861 2.1859 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.08134453 + -V(xc)+E(xc) XCENC = 1.48132215 + PAW double counting = 0.85320954 -0.90019345 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.95715267 + --------------------------------------------------- + free energy TOTEN = -19.60415896 eV + + energy without entropy = -19.60415896 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3619: real time 0.3644 + HAMIL1: cpu time 2.0618: real time 2.0769 + LRDIAG: cpu time 1.3247: real time 1.3337 + LRDIIS: cpu time 4.8651: real time 4.9020 + LRDIAG: cpu time 1.2895: real time 1.2980 + MIXING: cpu time 0.0110: real time 0.0111 + -------------------------------------------- + LOOP: cpu time 10.3953: real time 10.4708 + + Broyden mixing: + rms(total) = 0.52705E-01 rms(broyden)= 0.52698E-01 + rms(prec ) = 0.57429E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6056 + 2.5510 1.5402 0.7256 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.30843420 + -V(xc)+E(xc) XCENC = 1.85200127 + PAW double counting = 0.98029164 -1.02646034 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.94693014 + --------------------------------------------------- + free energy TOTEN = -19.44953178 eV + + energy without entropy = -19.44953178 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3655: real time 0.3680 + HAMIL1: cpu time 2.0716: real time 2.0870 + LRDIAG: cpu time 1.3169: real time 1.3255 + LRDIIS: cpu time 4.6295: real time 4.6622 + LRDIAG: cpu time 1.2929: real time 1.3016 + MIXING: cpu time 0.0117: real time 0.0118 + -------------------------------------------- + LOOP: cpu time 10.2080: real time 10.2799 + + Broyden mixing: + rms(total) = 0.14795E-01 rms(broyden)= 0.14790E-01 + rms(prec ) = 0.16396E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5515 + 2.6011 1.7643 1.1208 0.7197 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.40959489 + -V(xc)+E(xc) XCENC = 2.07619145 + PAW double counting = 1.06894906 -1.11042584 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.98068844 + --------------------------------------------------- + free energy TOTEN = -19.35556866 eV + + energy without entropy = -19.35556866 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3675: real time 0.3700 + HAMIL1: cpu time 2.0711: real time 2.0860 + LRDIAG: cpu time 1.3208: real time 1.3293 + LRDIIS: cpu time 4.8214: real time 4.8553 + LRDIAG: cpu time 1.3006: real time 1.3095 + MIXING: cpu time 0.0131: real time 0.0132 + -------------------------------------------- + LOOP: cpu time 10.3851: real time 10.4578 + + Broyden mixing: + rms(total) = 0.74258E-02 rms(broyden)= 0.74238E-02 + rms(prec ) = 0.80142E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4860 + 2.6179 1.8769 1.3832 0.7761 0.7761 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41545430 + -V(xc)+E(xc) XCENC = 2.11197343 + PAW double counting = 1.07726469 -1.11786698 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.99637918 + --------------------------------------------------- + free energy TOTEN = -19.34046234 eV + + energy without entropy = -19.34046234 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3701: real time 0.3727 + HAMIL1: cpu time 2.0822: real time 2.0979 + LRDIAG: cpu time 1.3315: real time 1.3404 + LRDIIS: cpu time 5.3396: real time 5.3782 + LRDIAG: cpu time 1.3014: real time 1.3101 + MIXING: cpu time 0.0130: real time 0.0131 + -------------------------------------------- + LOOP: cpu time 10.9458: real time 11.0240 + + Broyden mixing: + rms(total) = 0.25665E-02 rms(broyden)= 0.25661E-02 + rms(prec ) = 0.27800E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4428 + 2.6072 2.1010 1.5029 0.8890 0.7783 0.7783 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41722601 + -V(xc)+E(xc) XCENC = 2.12214335 + PAW double counting = 1.07978423 -1.12037977 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00050141 + --------------------------------------------------- + free energy TOTEN = -19.33617960 eV + + energy without entropy = -19.33617960 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3641: real time 0.3668 + HAMIL1: cpu time 2.0485: real time 2.0627 + LRDIAG: cpu time 1.3323: real time 1.3409 + LRDIIS: cpu time 5.9240: real time 5.9660 + LRDIAG: cpu time 1.3008: real time 1.3093 + MIXING: cpu time 0.0128: real time 0.0129 + -------------------------------------------- + LOOP: cpu time 11.4526: real time 11.5322 + + Broyden mixing: + rms(total) = 0.10291E-02 rms(broyden)= 0.10287E-02 + rms(prec ) = 0.11407E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4577 + 2.5840 2.4313 1.6030 1.2274 0.8113 0.8113 0.7358 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41710998 + -V(xc)+E(xc) XCENC = 2.12521022 + PAW double counting = 1.08026896 -1.12082435 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00293964 + --------------------------------------------------- + free energy TOTEN = -19.33539480 eV + + energy without entropy = -19.33539480 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3614: real time 0.3640 + HAMIL1: cpu time 2.0720: real time 2.0871 + LRDIAG: cpu time 1.3090: real time 1.3179 + LRDIIS: cpu time 5.9890: real time 6.0325 + LRDIAG: cpu time 1.2909: real time 1.2992 + MIXING: cpu time 0.0126: real time 0.0127 + -------------------------------------------- + LOOP: cpu time 11.5327: real time 11.6150 + + Broyden mixing: + rms(total) = 0.44553E-03 rms(broyden)= 0.44547E-03 + rms(prec ) = 0.49158E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4732 + 2.7921 2.4176 1.8686 1.4034 0.9483 0.8247 0.8247 0.7065 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41755036 + -V(xc)+E(xc) XCENC = 2.12761508 + PAW double counting = 1.08041868 -1.12092397 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00425803 + --------------------------------------------------- + free energy TOTEN = -19.33469860 eV + + energy without entropy = -19.33469860 + + +----------------------------------------- Iteration 1( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.3661: real time 0.3687 + HAMIL1: cpu time 2.0628: real time 2.0782 + LRDIAG: cpu time 1.3248: real time 1.3333 + LRDIIS: cpu time 6.1429: real time 6.1869 + LRDIAG: cpu time 1.2994: real time 1.3080 + MIXING: cpu time 0.0133: real time 0.0134 + -------------------------------------------- + LOOP: cpu time 11.6842: real time 11.7670 + + Broyden mixing: + rms(total) = 0.11804E-03 rms(broyden)= 0.11801E-03 + rms(prec ) = 0.13241E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4428 + 2.8085 2.3946 1.9869 1.4534 0.9199 0.9199 0.9008 0.9008 0.7003 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41827933 + -V(xc)+E(xc) XCENC = 2.12931139 + PAW double counting = 1.08067969 -1.12116589 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00446299 + --------------------------------------------------- + free energy TOTEN = -19.33391713 eV + + energy without entropy = -19.33391713 + + +----------------------------------------- Iteration 1( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.3633: real time 0.3657 + HAMIL1: cpu time 2.0627: real time 2.0776 + LRDIAG: cpu time 1.3063: real time 1.3149 + LRDIIS: cpu time 6.2893: real time 6.3344 + LRDIAG: cpu time 1.3022: real time 1.3107 + MIXING: cpu time 0.0138: real time 0.0139 + -------------------------------------------- + LOOP: cpu time 11.8156: real time 11.8989 + + Broyden mixing: + rms(total) = 0.64306E-04 rms(broyden)= 0.64277E-04 + rms(prec ) = 0.71295E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4140 + 2.8538 2.3795 2.0229 1.3504 1.3504 1.0890 0.8295 0.8295 0.7574 0.6772 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41838382 + -V(xc)+E(xc) XCENC = 2.12950007 + PAW double counting = 1.08072620 -1.12121391 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00452132 + --------------------------------------------------- + free energy TOTEN = -19.33389278 eV + + energy without entropy = -19.33389278 + + +----------------------------------------- Iteration 1( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.3637: real time 0.3663 + HAMIL1: cpu time 2.0484: real time 2.0632 + LRDIAG: cpu time 1.3206: real time 1.3292 + LRDIIS: cpu time 6.1806: real time 6.2244 + LRDIAG: cpu time 1.2884: real time 1.2967 + MIXING: cpu time 0.0148: real time 0.0149 + -------------------------------------------- + LOOP: cpu time 11.7434: real time 11.8253 + + Broyden mixing: + rms(total) = 0.30944E-04 rms(broyden)= 0.30936E-04 + rms(prec ) = 0.34695E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4285 + 2.9089 2.4042 2.0055 2.0055 1.4216 0.9793 0.8934 0.8934 0.8369 0.7210 + 0.6444 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41842768 + -V(xc)+E(xc) XCENC = 2.12961106 + PAW double counting = 1.08076747 -1.12125571 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00451224 + --------------------------------------------------- + free energy TOTEN = -19.33381711 eV + + energy without entropy = -19.33381711 + + +----------------------------------------- Iteration 1( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.3700: real time 0.3726 + HAMIL1: cpu time 2.0438: real time 2.0579 + LRDIAG: cpu time 1.3129: real time 1.3215 + LRDIIS: cpu time 6.5213: real time 6.5676 + LRDIAG: cpu time 1.2682: real time 1.2761 + MIXING: cpu time 0.0142: real time 0.0143 + -------------------------------------------- + LOOP: cpu time 12.0451: real time 12.1284 + + Broyden mixing: + rms(total) = 0.17589E-04 rms(broyden)= 0.17572E-04 + rms(prec ) = 0.20928E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3832 + 2.8996 2.4300 2.2451 1.9110 1.3945 0.9674 0.9674 0.8551 0.8551 0.7770 + 0.7202 0.5758 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41843386 + -V(xc)+E(xc) XCENC = 2.12966280 + PAW double counting = 1.08077407 -1.12126105 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00456614 + --------------------------------------------------- + free energy TOTEN = -19.33382418 eV + + energy without entropy = -19.33382418 + + +----------------------------------------- Iteration 1( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.3635: real time 0.3660 + HAMIL1: cpu time 2.0707: real time 2.0853 + LRDIAG: cpu time 1.2941: real time 1.3024 + LRDIIS: cpu time 6.3957: real time 6.4409 + LRDIAG: cpu time 1.2721: real time 1.2804 + MIXING: cpu time 0.0153: real time 0.0154 + -------------------------------------------- + LOOP: cpu time 11.9325: real time 12.0153 + + Broyden mixing: + rms(total) = 0.65180E-05 rms(broyden)= 0.65015E-05 + rms(prec ) = 0.72640E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3325 + 2.8989 2.4512 2.2425 1.9134 1.3996 0.9978 0.9978 0.8685 0.8685 0.7777 + 0.7262 0.6117 0.5687 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41843231 + -V(xc)+E(xc) XCENC = 2.12965740 + PAW double counting = 1.08077273 -1.12125914 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00460411 + --------------------------------------------------- + free energy TOTEN = -19.33386542 eV + + energy without entropy = -19.33386542 + + +----------------------------------------- Iteration 1( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.3656: real time 0.3682 + HAMIL1: cpu time 2.0574: real time 2.0725 + LRDIAG: cpu time 1.3097: real time 1.3180 + LRDIIS: cpu time 6.6804: real time 6.7268 + LRDIAG: cpu time 1.2791: real time 1.2874 + MIXING: cpu time 0.0149: real time 0.0150 + -------------------------------------------- + LOOP: cpu time 12.2281: real time 12.3130 + + Broyden mixing: + rms(total) = 0.59449E-05 rms(broyden)= 0.59346E-05 + rms(prec ) = 0.65395E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3026 + 2.9016 2.4724 2.3183 1.8801 1.4824 1.0499 1.0499 0.8265 0.8265 0.8110 + 0.8110 0.7455 0.6562 0.4055 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41843172 + -V(xc)+E(xc) XCENC = 2.12965631 + PAW double counting = 1.08077289 -1.12125960 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00454859 + --------------------------------------------------- + free energy TOTEN = -19.33381072 eV + + energy without entropy = -19.33381072 + + +----------------------------------------- Iteration 1( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.3685: real time 0.3712 + HAMIL1: cpu time 2.0792: real time 2.0946 + LRDIAG: cpu time 1.3108: real time 1.3200 + LRDIIS: cpu time 6.4756: real time 6.5226 + LRDIAG: cpu time 1.3020: real time 1.3102 + MIXING: cpu time 0.0158: real time 0.0159 + -------------------------------------------- + LOOP: cpu time 12.0545: real time 12.1410 + + Broyden mixing: + rms(total) = 0.46383E-05 rms(broyden)= 0.46263E-05 + rms(prec ) = 0.51220E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2521 + 2.9060 2.4949 2.3145 1.9134 1.4570 0.8805 0.8805 0.9703 0.9703 0.8602 + 0.8602 0.7379 0.6646 0.5638 0.3078 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41843358 + -V(xc)+E(xc) XCENC = 2.12965838 + PAW double counting = 1.08077413 -1.12126123 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00455317 + --------------------------------------------------- + free energy TOTEN = -19.33381547 eV + + energy without entropy = -19.33381547 + + +----------------------------------------- Iteration 1( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.3648: real time 0.3674 + HAMIL1: cpu time 2.0777: real time 2.0933 + LRDIAG: cpu time 1.3176: real time 1.3259 + LRDIIS: cpu time 6.8532: real time 6.9020 + LRDIAG: cpu time 1.2948: real time 1.3031 + MIXING: cpu time 0.0163: real time 0.0165 + -------------------------------------------- + LOOP: cpu time 12.3976: real time 12.4848 + + Broyden mixing: + rms(total) = 0.38598E-05 rms(broyden)= 0.38448E-05 + rms(prec ) = 0.41680E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2096 + 2.9086 2.4935 2.3239 1.9145 1.4676 1.0899 1.0899 0.8677 0.8677 0.8406 + 0.8406 0.7298 0.6292 0.5278 0.5278 0.2354 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41843323 + -V(xc)+E(xc) XCENC = 2.12965863 + PAW double counting = 1.08077288 -1.12126000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00455530 + --------------------------------------------------- + free energy TOTEN = -19.33381702 eV + + energy without entropy = -19.33381702 + + +----------------------------------------- Iteration 1( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.3683: real time 0.3710 + HAMIL1: cpu time 2.0670: real time 2.0818 + LRDIAG: cpu time 1.3350: real time 1.3435 + LRDIIS: cpu time 6.7053: real time 6.7517 + LRDIAG: cpu time 1.3007: real time 1.3089 + MIXING: cpu time 0.0175: real time 0.0177 + -------------------------------------------- + LOOP: cpu time 12.2807: real time 12.3651 + + Broyden mixing: + rms(total) = 0.35750E-05 rms(broyden)= 0.35618E-05 + rms(prec ) = 0.38328E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1809 + 2.9121 2.5134 2.3391 1.9306 1.4803 1.2246 1.2246 0.8619 0.8619 0.8890 + 0.8072 0.7244 0.6452 0.5307 0.5307 0.4067 0.1930 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41843337 + -V(xc)+E(xc) XCENC = 2.12965887 + PAW double counting = 1.08077325 -1.12126039 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00455907 + --------------------------------------------------- + free energy TOTEN = -19.33382072 eV + + energy without entropy = -19.33382072 + + +----------------------------------------- Iteration 1( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.3654: real time 0.3679 + HAMIL1: cpu time 2.0792: real time 2.0946 + LRDIAG: cpu time 1.3296: real time 1.3380 + LRDIIS: cpu time 7.0265: real time 7.0759 + LRDIAG: cpu time 1.3025: real time 1.3108 + MIXING: cpu time 0.0174: real time 0.0175 + -------------------------------------------- + LOOP: cpu time 12.6035: real time 12.6912 + + Broyden mixing: + rms(total) = 0.34657E-05 rms(broyden)= 0.34520E-05 + rms(prec ) = 0.37042E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1359 + 2.9154 2.5207 2.3252 1.9426 1.5033 1.2614 1.2614 0.8615 0.8615 0.8996 + 0.8024 0.7347 0.6432 0.5133 0.5133 0.4516 0.2814 0.1533 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41843319 + -V(xc)+E(xc) XCENC = 2.12965880 + PAW double counting = 1.08077265 -1.12125980 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00447242 + --------------------------------------------------- + free energy TOTEN = -19.33373396 eV + + energy without entropy = -19.33373396 + + +----------------------------------------- Iteration 1( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.3679: real time 0.3705 + HAMIL1: cpu time 2.1078: real time 2.1232 + LRDIAG: cpu time 1.3241: real time 1.3326 + LRDIIS: cpu time 6.8887: real time 6.9365 + LRDIAG: cpu time 1.3061: real time 1.3146 + MIXING: cpu time 0.0179: real time 0.0180 + -------------------------------------------- + LOOP: cpu time 12.4967: real time 12.5833 + + Broyden mixing: + rms(total) = 0.30600E-05 rms(broyden)= 0.30449E-05 + rms(prec ) = 0.32622E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0902 + 2.9114 2.5564 2.3326 1.9310 1.5351 1.2319 1.1987 0.8629 0.8629 0.8489 + 0.8489 0.7430 0.6678 0.4558 0.4558 0.4342 0.4342 0.2678 0.1343 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41843314 + -V(xc)+E(xc) XCENC = 2.12965878 + PAW double counting = 1.08077269 -1.12125982 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00451265 + --------------------------------------------------- + free energy TOTEN = -19.33377413 eV + + energy without entropy = -19.33377413 + + +----------------------------------------- Iteration 1( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.3688: real time 0.3715 + HAMIL1: cpu time 2.0874: real time 2.1043 + LRDIAG: cpu time 1.3458: real time 1.3547 + LRDIIS: cpu time 7.1847: real time 7.2349 + LRDIAG: cpu time 1.3038: real time 1.3120 + MIXING: cpu time 0.0200: real time 0.0201 + -------------------------------------------- + LOOP: cpu time 12.8023: real time 12.8928 + + Broyden mixing: + rms(total) = 0.31618E-05 rms(broyden)= 0.31478E-05 + rms(prec ) = 0.33549E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0475 + 2.9142 2.5529 2.3295 1.9375 1.4700 1.1857 1.1857 0.8785 0.8785 0.8691 + 0.8691 0.7356 0.6376 0.4954 0.4954 0.4463 0.4463 0.3025 0.2086 0.1112 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.41843308 + -V(xc)+E(xc) XCENC = 2.12965859 + PAW double counting = 1.08077247 -1.12125952 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.00459627 + --------------------------------------------------- + free energy TOTEN = -19.33385781 eV + + energy without entropy = -19.33385781 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 40.679 0.000 0.000 + dielectric tensor component 1 : 6.921 0.000 0.000 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.0881: real time 0.0885 + FORNL : cpu time 1.5430: real time 1.5527 + STRESS: cpu time 4.7263: real time 4.7958 + FORCOR: cpu 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-0.63480 6.00000) + 7.58456 1.89614 0.40437 -1.12965 -0.01630 -0.01078 ( -0.63481 6.00000) + 7.58456 5.68842 0.40437 -1.11844 0.00002 -0.06295 ( -0.63450 6.00000) + 7.58456 9.48070 0.40437 -1.12965 0.01638 -0.01074 ( -0.63481 6.00000) + 1.89614 1.89614 2.80551 -5.52061 0.00231 0.00135 ( -0.63487 6.00000) + 1.89614 5.68842 2.80551 -5.40645 -0.00002 -0.00821 ( -0.63467 6.00000) + 1.89614 9.48070 2.80551 -5.52058 -0.00225 0.00136 ( -0.63487 6.00000) + 5.68842 1.89614 2.80551 -5.61462 -0.00004 0.00002 ( -0.63496 6.00000) + 5.68842 5.68842 2.80551 -4.94520 -0.00002 0.00004 ( -0.64416 6.00000) + 5.68842 9.48070 2.80551 -5.61462 -0.00000 0.00003 ( -0.63496 6.00000) + 9.48070 1.89614 2.80551 -5.52056 -0.00233 -0.00134 ( -0.63487 6.00000) + 9.48070 5.68842 2.80551 -5.40642 0.00002 0.00833 ( -0.63467 6.00000) + 9.48070 9.48070 2.80551 -5.52060 0.00228 -0.00130 ( -0.63487 6.00000) + ----------------------------------------------------------------------------------------- + total drift (improves with k-points): -0.00182 -0.00001 0.00018 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.7052: real time 0.7947 + HAMIL1: cpu time 2.1883: real time 2.5431 + LRDIAG: cpu time 1.3341: real time 1.3562 + LRDIIS: cpu time 3.8172: real time 3.8406 + LRDIAG: cpu time 1.3192: real time 1.3266 + -------------------------------------------- + LOOP: cpu time 9.3695: real time 9.8681 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.16152736 + --------------------------------------------------- + free energy TOTEN = -17.16152736 eV + + energy without entropy = -17.16152736 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.3659: real time 0.3682 + HAMIL1: cpu time 2.0585: real time 2.0707 + LRDIAG: cpu time 1.3168: real time 1.3241 + LRDIIS: cpu time 3.1127: real time 3.1308 + LRDIAG: cpu time 1.3170: real time 1.3240 + MIXING: cpu time 0.0112: real time 0.0114 + -------------------------------------------- + LOOP: cpu time 8.6585: real time 8.7091 + + Broyden mixing: + rms(total) = 0.64396E+00 rms(broyden)= 0.64274E+00 + rms(prec ) = 0.73754E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.74181311 + --------------------------------------------------- + free energy TOTEN = -20.74181311 eV + + energy without entropy = -20.74181311 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3680: real time 0.3702 + HAMIL1: cpu time 2.0770: real time 2.0894 + LRDIAG: cpu time 1.3241: real time 1.3313 + LRDIIS: cpu time 3.9587: real time 3.9826 + LRDIAG: cpu time 1.3123: real time 1.3194 + MIXING: cpu time 0.0121: real time 0.0121 + -------------------------------------------- + LOOP: cpu time 9.5199: real time 9.5761 + + Broyden mixing: + rms(total) = 0.36489E+00 rms(broyden)= 0.36479E+00 + rms(prec ) = 0.41621E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8637 + 1.8637 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.27055924 + -V(xc)+E(xc) XCENC = 0.33937673 + PAW double counting = 0.25616942 -0.28441203 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.53839362 + --------------------------------------------------- + free energy TOTEN = -20.49781875 eV + + energy without entropy = -20.49781875 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3655: real time 0.3676 + HAMIL1: cpu time 2.0734: real time 2.0856 + LRDIAG: cpu time 1.3441: real time 1.3517 + LRDIIS: cpu time 4.3110: real time 4.3372 + LRDIAG: cpu time 1.3173: real time 1.3247 + MIXING: cpu time 0.0116: real time 0.0117 + -------------------------------------------- + LOOP: cpu time 9.8959: real time 9.9548 + + Broyden mixing: + rms(total) = 0.11678E+00 rms(broyden)= 0.11677E+00 + rms(prec ) = 0.12985E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5004 + 0.8095 2.1914 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.08652012 + -V(xc)+E(xc) XCENC = 1.48598518 + PAW double counting = 0.87152346 -0.91957510 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.20930159 + --------------------------------------------------- + free energy TOTEN = -19.85788817 eV + + energy without entropy = -19.85788817 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3675: real time 0.3697 + HAMIL1: cpu time 2.0831: real time 2.0954 + LRDIAG: cpu time 1.3466: real time 1.3541 + LRDIIS: cpu time 4.9714: real time 5.0015 + LRDIAG: cpu time 1.3092: real time 1.3164 + MIXING: cpu time 0.0114: real time 0.0115 + -------------------------------------------- + LOOP: cpu time 10.5652: real time 10.6279 + + Broyden mixing: + rms(total) = 0.51806E-01 rms(broyden)= 0.51800E-01 + rms(prec ) = 0.56371E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6227 + 2.5597 1.5386 0.7697 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.33519960 + -V(xc)+E(xc) XCENC = 1.88878239 + PAW double counting = 1.01041594 -1.05776523 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.19254531 + --------------------------------------------------- + free energy TOTEN = -19.68631180 eV + + energy without entropy = -19.68631180 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3661: real time 0.3683 + HAMIL1: cpu time 2.0679: real time 2.0803 + LRDIAG: cpu time 1.3282: real time 1.3356 + LRDIIS: cpu time 4.7599: real time 4.7880 + LRDIAG: cpu time 1.3160: real time 1.3232 + MIXING: cpu time 0.0123: real time 0.0124 + -------------------------------------------- + LOOP: cpu time 10.3120: real time 10.3724 + + Broyden mixing: + rms(total) = 0.14696E-01 rms(broyden)= 0.14692E-01 + rms(prec ) = 0.16032E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5642 + 2.5998 1.7810 1.1283 0.7477 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43421873 + -V(xc)+E(xc) XCENC = 2.11016190 + PAW double counting = 1.09647604 -1.13930923 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.22224116 + --------------------------------------------------- + free energy TOTEN = -19.58913118 eV + + energy without entropy = -19.58913118 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3694: real time 0.3716 + HAMIL1: cpu time 2.0760: real time 2.0881 + LRDIAG: cpu time 1.3474: real time 1.3547 + LRDIIS: cpu time 4.9361: real time 4.9660 + LRDIAG: cpu time 1.3141: real time 1.3213 + MIXING: cpu time 0.0125: real time 0.0126 + -------------------------------------------- + LOOP: cpu time 10.6316: real time 10.6943 + + Broyden mixing: + rms(total) = 0.65608E-02 rms(broyden)= 0.65594E-02 + rms(prec ) = 0.70460E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4667 + 2.6040 1.8758 1.3294 0.7621 0.7621 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43963546 + -V(xc)+E(xc) XCENC = 2.14492084 + PAW double counting = 1.10462931 -1.14655870 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.24150977 + --------------------------------------------------- + free energy TOTEN = -19.57815378 eV + + energy without entropy = -19.57815378 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3644: real time 0.3667 + HAMIL1: cpu time 2.0765: real time 2.0889 + LRDIAG: cpu time 1.3364: real time 1.3439 + LRDIIS: cpu time 5.4517: real time 5.4843 + LRDIAG: cpu time 1.3118: real time 1.3191 + MIXING: cpu time 0.0114: real time 0.0114 + -------------------------------------------- + LOOP: cpu time 11.0296: real time 11.0950 + + Broyden mixing: + rms(total) = 0.26920E-02 rms(broyden)= 0.26917E-02 + rms(prec ) = 0.28977E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4551 + 2.5983 2.1201 1.5174 0.9622 0.7784 0.7544 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.44085765 + -V(xc)+E(xc) XCENC = 2.15297229 + PAW double counting = 1.10636752 -1.14828247 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.24635935 + --------------------------------------------------- + free energy TOTEN = -19.57615966 eV + + energy without entropy = -19.57615966 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3660: real time 0.3681 + HAMIL1: cpu time 2.0926: real time 2.1052 + LRDIAG: cpu time 1.3395: real time 1.3469 + LRDIIS: cpu time 5.9029: real time 5.9375 + LRDIAG: cpu time 1.3245: real time 1.3318 + MIXING: cpu time 0.0124: real time 0.0125 + -------------------------------------------- + LOOP: cpu time 11.5221: real time 11.5895 + + Broyden mixing: + rms(total) = 0.94247E-03 rms(broyden)= 0.94221E-03 + rms(prec ) = 0.10530E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4632 + 2.5988 2.4144 1.6279 1.2053 0.8242 0.8242 0.7478 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.44112710 + -V(xc)+E(xc) XCENC = 2.15711811 + PAW double counting = 1.10704908 -1.14891867 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.24914055 + --------------------------------------------------- + free energy TOTEN = -19.57501913 eV + + energy without entropy = -19.57501913 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3657: real time 0.3681 + HAMIL1: cpu time 2.0715: real time 2.0839 + LRDIAG: cpu time 1.3517: real time 1.3595 + LRDIIS: cpu time 6.1450: real time 6.1842 + LRDIAG: cpu time 1.3185: real time 1.3267 + MIXING: cpu time 0.0127: real time 0.0128 + -------------------------------------------- + LOOP: cpu time 11.7283: real time 11.8017 + + Broyden mixing: + rms(total) = 0.42049E-03 rms(broyden)= 0.42044E-03 + rms(prec ) = 0.46101E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4756 + 2.7865 2.4164 1.8365 1.4092 0.9471 0.7333 0.8379 0.8379 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.44169656 + -V(xc)+E(xc) XCENC = 2.15963322 + PAW double counting = 1.10726337 -1.14908441 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.25021772 + --------------------------------------------------- + free energy TOTEN = -19.57410210 eV + + energy without entropy = -19.57410210 + + +----------------------------------------- Iteration 2( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.3651: real time 0.3676 + HAMIL1: cpu time 2.0777: real time 2.0901 + LRDIAG: cpu time 1.3297: real time 1.3371 + LRDIIS: cpu time 6.0929: real time 6.1296 + LRDIAG: cpu time 1.3222: real time 1.3297 + MIXING: cpu time 0.0146: real time 0.0147 + -------------------------------------------- + LOOP: cpu time 11.6751: real time 11.7449 + + Broyden mixing: + rms(total) = 0.11532E-03 rms(broyden)= 0.11531E-03 + rms(prec ) = 0.12465E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4468 + 2.8084 2.3879 1.9985 1.4315 0.9953 0.9953 0.8371 0.8371 0.7299 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.44235401 + -V(xc)+E(xc) XCENC = 2.16120274 + PAW double counting = 1.10741176 -1.14921382 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.25042262 + --------------------------------------------------- + free energy TOTEN = -19.57337596 eV + + energy without entropy = -19.57337596 + + +----------------------------------------- Iteration 2( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.3660: real time 0.3682 + HAMIL1: cpu time 2.0730: real time 2.0852 + LRDIAG: cpu time 1.3389: real time 1.3464 + LRDIIS: cpu time 6.3446: real time 6.3832 + LRDIAG: cpu time 1.3132: real time 1.3206 + MIXING: cpu time 0.0141: real time 0.0142 + -------------------------------------------- + LOOP: cpu time 11.9657: real time 12.0372 + + Broyden mixing: + rms(total) = 0.56174E-04 rms(broyden)= 0.56159E-04 + rms(prec ) = 0.61502E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4551 + 2.8592 2.3549 2.1160 1.5293 1.5293 1.0209 0.8267 0.8267 0.7137 0.7743 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.44247338 + -V(xc)+E(xc) XCENC = 2.16139549 + PAW double counting = 1.10742667 -1.14923266 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.25077385 + --------------------------------------------------- + free energy TOTEN = -19.57365773 eV + + energy without entropy = -19.57365773 + + +----------------------------------------- Iteration 2( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.3678: real time 0.3701 + HAMIL1: cpu time 2.0864: real time 2.0987 + LRDIAG: cpu time 1.3398: real time 1.3472 + LRDIIS: cpu time 6.1277: real time 6.1634 + LRDIAG: cpu time 1.3112: real time 1.3186 + MIXING: cpu time 0.0133: real time 0.0134 + -------------------------------------------- + LOOP: cpu time 11.7148: real time 11.7832 + + Broyden mixing: + rms(total) = 0.25249E-04 rms(broyden)= 0.25239E-04 + rms(prec ) = 0.28209E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4336 + 2.9067 2.4290 2.0402 2.0034 1.4238 1.0264 0.8479 0.8479 0.8724 0.7388 + 0.6335 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.44251999 + -V(xc)+E(xc) XCENC = 2.16151916 + PAW double counting = 1.10745630 -1.14926416 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.25050877 + --------------------------------------------------- + free energy TOTEN = -19.57331746 eV + + energy without entropy = -19.57331746 + + +----------------------------------------- Iteration 2( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.3680: real time 0.3702 + HAMIL1: cpu time 2.0817: real time 2.0937 + LRDIAG: cpu time 1.3546: real time 1.3619 + LRDIIS: cpu time 6.5005: real time 6.5381 + LRDIAG: cpu time 1.3256: real time 1.3327 + MIXING: cpu time 0.0140: real time 0.0141 + -------------------------------------------- + LOOP: cpu time 12.0933: real time 12.1627 + + Broyden mixing: + rms(total) = 0.11865E-04 rms(broyden)= 0.11849E-04 + rms(prec ) = 0.13455E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3869 + 2.8938 2.4166 2.2790 1.8745 1.4394 0.9741 0.9741 0.8272 0.8272 0.7869 + 0.7416 0.6089 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.44251578 + -V(xc)+E(xc) XCENC = 2.16154739 + PAW double counting = 1.10744552 -1.14925235 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.25063328 + --------------------------------------------------- + free energy TOTEN = -19.57340851 eV + + energy without entropy = -19.57340851 + + +----------------------------------------- Iteration 2( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.3687: real time 0.3709 + HAMIL1: cpu time 2.0930: real time 2.1054 + LRDIAG: cpu time 1.3348: real time 1.3430 + LRDIIS: cpu time 6.2867: real time 6.3245 + LRDIAG: cpu time 1.2955: real time 1.3028 + MIXING: cpu time 0.0156: real time 0.0157 + -------------------------------------------- + LOOP: cpu time 11.8923: real time 11.9637 + + Broyden mixing: + rms(total) = 0.85204E-05 rms(broyden)= 0.85104E-05 + rms(prec ) = 0.92407E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3341 + 2.8887 2.4638 2.2210 1.9212 1.3654 1.0307 1.0307 0.8596 0.8596 0.8471 + 0.7438 0.6619 0.4503 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.44251828 + -V(xc)+E(xc) XCENC = 2.16154551 + PAW double counting = 1.10744537 -1.14925277 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.25095518 + --------------------------------------------------- + free energy TOTEN = -19.57373535 eV + + energy without entropy = -19.57373535 + + +----------------------------------------- Iteration 2( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.3658: real time 0.3680 + HAMIL1: cpu time 2.0798: real time 2.0924 + LRDIAG: cpu time 1.3384: real time 1.3459 + LRDIIS: cpu time 6.7138: real time 6.7543 + LRDIAG: cpu time 1.3267: real time 1.3338 + MIXING: cpu time 0.0151: real time 0.0152 + -------------------------------------------- + LOOP: cpu time 12.2946: real time 12.3679 + + Broyden mixing: + rms(total) = 0.65980E-05 rms(broyden)= 0.65911E-05 + rms(prec ) = 0.72188E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2889 + 2.8988 2.4679 2.2497 1.8720 1.4624 1.0558 1.0558 0.9187 0.8207 0.8207 + 0.7335 0.6812 0.6688 0.3391 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.44251417 + -V(xc)+E(xc) XCENC = 2.16154067 + PAW double counting = 1.10743970 -1.14924646 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.25079255 + --------------------------------------------------- + free energy TOTEN = -19.57357281 eV + + energy without entropy = -19.57357281 + + +----------------------------------------- Iteration 2( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.3665: real time 0.3687 + HAMIL1: cpu time 2.0619: real time 2.0742 + LRDIAG: cpu time 1.3348: real time 1.3421 + LRDIIS: cpu time 6.5075: real time 6.5451 + LRDIAG: cpu time 1.3207: real time 1.3274 + MIXING: cpu time 0.0159: real time 0.0160 + -------------------------------------------- + LOOP: cpu time 12.1357: real time 12.2053 + + Broyden mixing: + rms(total) = 0.55816E-05 rms(broyden)= 0.55700E-05 + rms(prec ) = 0.60423E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2389 + 2.9026 2.4865 2.2635 1.8705 1.4993 1.0671 1.0671 0.9939 0.8123 0.8123 + 0.7492 0.6806 0.5595 0.5595 0.2598 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.44251676 + -V(xc)+E(xc) XCENC = 2.16154424 + PAW double counting = 1.10744234 -1.14924953 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.25039093 + --------------------------------------------------- + free energy TOTEN = -19.57317063 eV + + energy without entropy = -19.57317063 + + +----------------------------------------- Iteration 2( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.3723: real time 0.3745 + HAMIL1: cpu time 2.0818: real time 2.0941 + LRDIAG: cpu time 1.3283: real time 1.3359 + LRDIIS: cpu time 6.8669: real time 6.9100 + LRDIAG: cpu time 1.2960: real time 1.3031 + MIXING: cpu time 0.0155: real time 0.0157 + -------------------------------------------- + LOOP: cpu time 12.4769: real time 12.5526 + + Broyden mixing: + rms(total) = 0.45938E-05 rms(broyden)= 0.45834E-05 + rms(prec ) = 0.49400E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1967 + 2.9080 2.4919 2.2437 1.8925 1.5143 1.0776 1.0776 1.0583 0.8188 0.8188 + 0.7974 0.7396 0.6195 0.4330 0.4330 0.2232 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.44251684 + -V(xc)+E(xc) XCENC = 2.16154477 + PAW double counting = 1.10744105 -1.14924851 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.25070974 + --------------------------------------------------- + free energy TOTEN = -19.57348928 eV + + energy without entropy = -19.57348928 + + +----------------------------------------- Iteration 2( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.3649: real time 0.3671 + HAMIL1: cpu time 2.0718: real time 2.0837 + LRDIAG: cpu time 1.3150: real time 1.3220 + LRDIIS: cpu time 6.7353: real time 6.7738 + LRDIAG: cpu time 1.3106: real time 1.3176 + MIXING: cpu time 0.0167: real time 0.0168 + -------------------------------------------- + LOOP: cpu time 12.3141: real time 12.3841 + + Broyden mixing: + rms(total) = 0.52178E-05 rms(broyden)= 0.52087E-05 + rms(prec ) = 0.56545E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1432 + 2.9073 2.4977 2.2461 1.9045 1.4966 1.0697 1.0697 1.0721 0.8187 0.8187 + 0.7958 0.7395 0.6314 0.4319 0.4319 0.3385 0.1640 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.44251697 + -V(xc)+E(xc) XCENC = 2.16154524 + PAW double counting = 1.10744078 -1.14924845 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.25051943 + --------------------------------------------------- + free energy TOTEN = -19.57329884 eV + + energy without entropy = -19.57329884 + + +----------------------------------------- Iteration 2( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.3680: real time 0.3701 + HAMIL1: cpu time 2.0788: real time 2.0905 + LRDIAG: cpu time 1.3391: real time 1.3463 + LRDIIS: cpu time 6.9862: real time 7.0270 + LRDIAG: cpu time 1.3079: real time 1.3149 + MIXING: cpu time 0.0169: real time 0.0170 + -------------------------------------------- + LOOP: cpu time 12.5713: real time 12.6430 + + Broyden mixing: + rms(total) = 0.47685E-05 rms(broyden)= 0.47562E-05 + rms(prec ) = 0.51364E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0916 + 2.9075 2.4935 2.2384 1.8994 1.5120 1.1346 1.1346 1.0347 0.8188 0.8188 + 0.7906 0.7323 0.6051 0.4331 0.4331 0.2618 0.2618 0.1396 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.44251681 + -V(xc)+E(xc) XCENC = 2.16154508 + PAW double counting = 1.10744024 -1.14924784 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.25056371 + --------------------------------------------------- + free energy TOTEN = -19.57334303 eV + + energy without entropy = -19.57334303 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : 0.000 41.228 -0.000 + dielectric tensor component 2 : 0.000 7.001 -0.000 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.0862: real time 0.0866 + FORNL : cpu time 1.5319: real time 1.5410 + STRESS: cpu time 4.7017: real time 4.7295 + FORCOR: cpu time 0.2385: real time 0.2399 + OFIELD: cpu time 0.0015: real time 0.0015 + FORLOC: cpu time 0.0920: real time 0.0924 + FORNL : cpu time 1.5661: real time 1.5752 + STRESS: cpu time 4.6887: real time 4.7165 + FORCOR: cpu time 0.2418: real time 0.2431 + OFIELD: cpu time 0.0014: real time 0.0015 + FORNLD: cpu time 4.9453: real time 4.9734 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) + ----------------------------------------------------------------------------- + -0.00108 0.00022 0.00008 ( 0.00000 -0.00000 0.00000) + 0.00020 0.00349 -0.05146 ( -0.00000 0.00000 -0.00454) + -0.00000 -0.05060 -0.00175 ( 0.00000 -0.00454 0.00000) + + PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) + ----------------------------------------------------------------------------- + -0.00001 0.00000 0.00000 + 0.00000 0.00005 -0.00066 + -0.00000 -0.00065 -0.00002 + + + POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) + 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k-points): 0.00000 -0.00853 0.00022 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.7205: real time 0.8015 + HAMIL1: cpu time 2.3783: real time 2.5038 + LRDIAG: cpu time 1.2980: real time 1.3141 + LRDIIS: cpu time 3.9037: real time 3.9277 + LRDIAG: cpu time 1.2779: real time 1.2849 + -------------------------------------------- + LOOP: cpu time 9.6296: real time 9.8844 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.46456829 + --------------------------------------------------- + free energy TOTEN = -16.46456829 eV + + energy without entropy = -16.46456829 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.3691: real time 0.3714 + HAMIL1: cpu time 2.0855: real time 2.0981 + LRDIAG: cpu time 1.3066: real time 1.3137 + LRDIIS: cpu time 3.3050: real time 3.3243 + LRDIAG: cpu time 1.2933: real time 1.3002 + MIXING: cpu time 0.0103: real time 0.0103 + -------------------------------------------- + LOOP: cpu time 8.8792: real time 8.9307 + + Broyden mixing: + rms(total) = 0.77643E+00 rms(broyden)= 0.77513E+00 + rms(prec ) = 0.95128E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.38830315 + --------------------------------------------------- + free energy TOTEN = -19.38830315 eV + + energy without entropy = -19.38830315 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3658: real time 0.3680 + HAMIL1: cpu time 2.0825: real time 2.0949 + LRDIAG: cpu time 1.3400: real time 1.3473 + LRDIIS: cpu time 5.3839: real time 5.4156 + LRDIAG: cpu time 1.3061: real time 1.3131 + MIXING: cpu time 0.0095: real time 0.0095 + -------------------------------------------- + LOOP: cpu time 10.9675: real time 11.0315 + + Broyden mixing: + rms(total) = 0.44361E+00 rms(broyden)= 0.44333E+00 + rms(prec ) = 0.51390E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8320 + 0.8320 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.54978880 + -V(xc)+E(xc) XCENC = 0.39382767 + PAW double counting = 0.96466534 -1.00093690 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.23438200 + --------------------------------------------------- + free energy TOTEN = -18.42661470 eV + + energy without entropy = -18.42661470 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3635: real time 0.3656 + HAMIL1: cpu time 2.0835: real time 2.0957 + LRDIAG: cpu time 1.3531: real time 1.3604 + LRDIIS: cpu time 4.5262: real time 4.5528 + LRDIAG: cpu time 1.3211: real time 1.3281 + MIXING: cpu time 0.0110: real time 0.0111 + -------------------------------------------- + LOOP: cpu time 10.1202: real time 10.1786 + + Broyden mixing: + rms(total) = 0.22839E+00 rms(broyden)= 0.22838E+00 + rms(prec ) = 0.26312E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4130 + 0.7723 2.0536 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.66782961 + -V(xc)+E(xc) XCENC = 0.74456729 + PAW double counting = 0.71708982 -0.75557320 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.13358754 + --------------------------------------------------- + free energy TOTEN = -18.09533324 eV + + energy without entropy = -18.09533324 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3643: real time 0.3665 + HAMIL1: cpu time 2.0748: real time 2.0869 + LRDIAG: cpu time 1.3304: real time 1.3375 + LRDIIS: cpu time 4.4606: real time 4.4865 + LRDIAG: cpu time 1.3141: real time 1.3215 + MIXING: cpu time 0.0119: real time 0.0120 + -------------------------------------------- + LOOP: cpu time 10.0496: real time 10.1075 + + Broyden mixing: + rms(total) = 0.73603E-01 rms(broyden)= 0.73551E-01 + rms(prec ) = 0.88675E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3738 + 2.3378 0.8918 0.8918 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.33782081 + -V(xc)+E(xc) XCENC = 1.76498653 + PAW double counting = 1.03588727 -1.09071799 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96802353 + --------------------------------------------------- + free energy TOTEN = -17.59568853 eV + + energy without entropy = -17.59568853 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3660: real time 0.3681 + HAMIL1: cpu time 2.0535: real time 2.0649 + LRDIAG: cpu time 1.3327: real time 1.3398 + LRDIIS: cpu time 4.9776: real time 5.0069 + LRDIAG: cpu time 1.3204: real time 1.3274 + MIXING: cpu time 0.0118: real time 0.0119 + -------------------------------------------- + LOOP: cpu time 10.5380: real time 10.5983 + + Broyden mixing: + rms(total) = 0.28044E-01 rms(broyden)= 0.28037E-01 + rms(prec ) = 0.31641E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4378 + 2.5626 1.5182 0.8351 0.8351 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.48981395 + -V(xc)+E(xc) XCENC = 1.99675768 + PAW double counting = 1.14668291 -1.20168140 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.93813311 + --------------------------------------------------- + free energy TOTEN = -17.48618787 eV + + energy without entropy = -17.48618787 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3679: real time 0.3700 + HAMIL1: cpu time 2.0859: real time 2.0980 + LRDIAG: cpu time 1.3366: real time 1.3439 + LRDIIS: cpu time 5.1789: real time 5.2093 + LRDIAG: cpu time 1.2999: real time 1.3069 + MIXING: cpu time 0.0127: real time 0.0128 + -------------------------------------------- + LOOP: cpu time 10.7566: real time 10.8188 + + Broyden mixing: + rms(total) = 0.23854E-01 rms(broyden)= 0.23834E-01 + rms(prec ) = 0.29425E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4046 + 2.5861 1.8268 0.9508 0.9508 0.7087 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.54126524 + -V(xc)+E(xc) XCENC = 2.09746467 + PAW double counting = 1.16150962 -1.21512401 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.94991933 + --------------------------------------------------- + free energy TOTEN = -17.44733429 eV + + energy without entropy = -17.44733429 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3640: real time 0.3663 + HAMIL1: cpu time 2.0699: real time 2.0818 + LRDIAG: cpu time 1.3440: real time 1.3512 + LRDIIS: cpu time 5.1455: real time 5.1759 + LRDIAG: cpu time 1.3220: real time 1.3292 + MIXING: cpu time 0.0117: real time 0.0117 + -------------------------------------------- + LOOP: cpu time 10.7342: real time 10.7964 + + Broyden mixing: + rms(total) = 0.38259E-02 rms(broyden)= 0.38095E-02 + rms(prec ) = 0.42015E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3902 + 2.6557 1.8343 1.1893 0.7208 0.9706 0.9706 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52814269 + -V(xc)+E(xc) XCENC = 2.10968681 + PAW double counting = 1.12377487 -1.17639449 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.96989347 + --------------------------------------------------- + free energy TOTEN = -17.44096897 eV + + energy without entropy = -17.44096897 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3669: real time 0.3691 + HAMIL1: cpu time 2.0803: real time 2.0922 + LRDIAG: cpu time 1.3468: real time 1.3542 + LRDIIS: cpu time 5.6491: real time 5.6822 + LRDIAG: cpu time 1.3261: real time 1.3333 + MIXING: cpu time 0.0113: real time 0.0114 + -------------------------------------------- + LOOP: cpu time 11.2483: real time 11.3133 + + Broyden mixing: + rms(total) = 0.24463E-02 rms(broyden)= 0.24433E-02 + rms(prec ) = 0.28109E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4265 + 2.6736 2.3444 1.5035 0.9586 0.9586 0.8114 0.7355 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53137823 + -V(xc)+E(xc) XCENC = 2.12110882 + PAW double counting = 1.12350504 -1.17637646 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97320705 + --------------------------------------------------- + free energy TOTEN = -17.43634787 eV + + energy without entropy = -17.43634787 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3622: real time 0.3644 + HAMIL1: cpu time 2.0795: real time 2.0918 + LRDIAG: cpu time 1.3273: real time 1.3344 + LRDIIS: cpu time 5.7920: real time 5.8253 + LRDIAG: cpu time 1.3190: real time 1.3260 + MIXING: cpu time 0.0130: real time 0.0130 + -------------------------------------------- + LOOP: cpu time 11.3556: real time 11.4205 + + Broyden mixing: + rms(total) = 0.97390E-03 rms(broyden)= 0.97375E-03 + rms(prec ) = 0.11519E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3961 + 2.5666 2.5666 1.5479 0.9982 0.9982 0.7304 0.8805 0.8805 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53198520 + -V(xc)+E(xc) XCENC = 2.12519168 + PAW double counting = 1.12284250 -1.17573123 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97514343 + --------------------------------------------------- + free energy TOTEN = -17.43482569 eV + + energy without entropy = -17.43482569 + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.3647: real time 0.3668 + HAMIL1: cpu time 2.0820: real time 2.0940 + LRDIAG: cpu time 1.3319: real time 1.3391 + LRDIIS: cpu time 6.2709: real time 6.3066 + LRDIAG: cpu time 1.3128: real time 1.3199 + MIXING: cpu time 0.0134: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 11.8368: real time 11.9040 + + Broyden mixing: + rms(total) = 0.36732E-03 rms(broyden)= 0.36674E-03 + rms(prec ) = 0.41744E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4037 + 2.6247 2.6247 1.7936 1.2611 0.9918 0.9918 0.8572 0.7200 0.7687 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53246772 + -V(xc)+E(xc) XCENC = 2.12583703 + PAW double counting = 1.12324505 -1.17614011 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97505107 + --------------------------------------------------- + free energy TOTEN = -17.43457683 eV + + energy without entropy = -17.43457683 + + +----------------------------------------- Iteration 3( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.3641: real time 0.3662 + HAMIL1: cpu time 2.0802: real time 2.0921 + LRDIAG: cpu time 1.3393: real time 1.3464 + LRDIIS: cpu time 6.0257: real time 6.0609 + LRDIAG: cpu time 1.3198: real time 1.3270 + MIXING: cpu time 0.0134: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 11.6078: real time 11.6746 + + Broyden mixing: + rms(total) = 0.15550E-03 rms(broyden)= 0.15547E-03 + rms(prec ) = 0.18547E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3949 + 2.8335 2.5267 2.0092 1.3726 1.0059 1.0059 0.8799 0.8799 0.7179 0.7179 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53275805 + -V(xc)+E(xc) XCENC = 2.12649742 + PAW double counting = 1.12312390 -1.17601381 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97532258 + --------------------------------------------------- + free energy TOTEN = -17.43447313 eV + + energy without entropy = -17.43447313 + + +----------------------------------------- Iteration 3( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.3631: real time 0.3653 + HAMIL1: cpu time 2.0667: real time 2.0787 + LRDIAG: cpu time 1.3414: real time 1.3488 + LRDIIS: cpu time 6.4321: real time 6.4692 + LRDIAG: cpu time 1.3043: real time 1.3111 + MIXING: cpu time 0.0128: real time 0.0129 + -------------------------------------------- + LOOP: cpu time 11.9997: real time 12.0684 + + Broyden mixing: + rms(total) = 0.43380E-04 rms(broyden)= 0.43331E-04 + rms(prec ) = 0.49325E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3731 + 2.9083 2.4491 2.0240 1.3937 1.0222 1.0222 1.0633 0.9036 0.9036 0.7382 + 0.6760 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53292501 + -V(xc)+E(xc) XCENC = 2.12695947 + PAW double counting = 1.12308788 -1.17597534 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97542892 + --------------------------------------------------- + free energy TOTEN = -17.43428193 eV + + energy without entropy = -17.43428193 + + +----------------------------------------- Iteration 3( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.3661: real time 0.3682 + HAMIL1: cpu time 2.0832: real time 2.0952 + LRDIAG: cpu time 1.3399: real time 1.3471 + LRDIIS: cpu time 6.0283: real time 6.0640 + LRDIAG: cpu time 1.3255: real time 1.3331 + MIXING: cpu time 0.0135: real time 0.0136 + -------------------------------------------- + LOOP: cpu time 11.6505: real time 11.7186 + + Broyden mixing: + rms(total) = 0.24005E-04 rms(broyden)= 0.23991E-04 + rms(prec ) = 0.27767E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3641 + 2.9278 2.4243 2.0573 1.5950 1.3360 1.0043 1.0043 0.9248 0.8626 0.8626 + 0.7288 0.6412 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53297425 + -V(xc)+E(xc) XCENC = 2.12707953 + PAW double counting = 1.12316746 -1.17605463 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97530978 + --------------------------------------------------- + free energy TOTEN = -17.43409167 eV + + energy without entropy = -17.43409167 + + +----------------------------------------- Iteration 3( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.3637: real time 0.3660 + HAMIL1: cpu time 2.0955: real time 2.1083 + LRDIAG: cpu time 1.3425: real time 1.3504 + LRDIIS: cpu time 6.5102: real time 6.5487 + LRDIAG: cpu time 1.3180: real time 1.3250 + MIXING: cpu time 0.0156: real time 0.0157 + -------------------------------------------- + LOOP: cpu time 12.1187: real time 12.1907 + + Broyden mixing: + rms(total) = 0.10580E-04 rms(broyden)= 0.10565E-04 + rms(prec ) = 0.11925E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3553 + 2.9427 2.3833 2.1061 2.1061 1.3785 1.0054 1.0054 0.9066 0.9066 0.7283 + 0.7864 0.7864 0.5778 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53297212 + -V(xc)+E(xc) XCENC = 2.12709476 + PAW double counting = 1.12319906 -1.17608518 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97532588 + --------------------------------------------------- + free energy TOTEN = -17.43408935 eV + + energy without entropy = -17.43408935 + + +----------------------------------------- Iteration 3( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.3670: real time 0.3692 + HAMIL1: cpu time 2.0673: real time 2.0795 + LRDIAG: cpu time 1.3438: real time 1.3512 + LRDIIS: cpu time 6.3456: real time 6.3820 + LRDIAG: cpu time 1.3243: real time 1.3317 + MIXING: cpu time 0.0142: real time 0.0143 + -------------------------------------------- + LOOP: cpu time 11.9394: real time 12.0083 + + Broyden mixing: + rms(total) = 0.67560E-05 rms(broyden)= 0.67504E-05 + rms(prec ) = 0.73582E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3218 + 2.9353 2.5016 2.3047 2.0049 1.4068 1.0077 1.0077 0.9167 0.9167 0.8475 + 0.8475 0.7307 0.6235 0.4537 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53297242 + -V(xc)+E(xc) XCENC = 2.12709640 + PAW double counting = 1.12322751 -1.17611378 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97531228 + --------------------------------------------------- + free energy TOTEN = -17.43407456 eV + + energy without entropy = -17.43407456 + + +----------------------------------------- Iteration 3( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.3700: real time 0.3722 + HAMIL1: cpu time 2.0814: real time 2.0933 + LRDIAG: cpu time 1.3509: real time 1.3581 + LRDIIS: cpu time 6.7523: real time 6.7921 + LRDIAG: cpu time 1.3164: real time 1.3239 + MIXING: cpu time 0.0155: real time 0.0156 + -------------------------------------------- + LOOP: cpu time 12.3776: real time 12.4497 + + Broyden mixing: + rms(total) = 0.50183E-05 rms(broyden)= 0.50139E-05 + rms(prec ) = 0.55682E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2672 + 2.9412 2.5132 2.2917 2.0338 1.4091 1.0137 1.0137 0.9144 0.9144 0.8127 + 0.8127 0.7284 0.6117 0.6117 0.3862 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53296998 + -V(xc)+E(xc) XCENC = 2.12709171 + PAW double counting = 1.12323248 -1.17611881 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97539292 + --------------------------------------------------- + free energy TOTEN = -17.43415752 eV + + energy without entropy = -17.43415752 + + +----------------------------------------- Iteration 3( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.3641: real time 0.3662 + HAMIL1: cpu time 2.0556: real time 2.0679 + LRDIAG: cpu time 1.3178: real time 1.3251 + LRDIIS: cpu time 6.5071: real time 6.5454 + LRDIAG: cpu time 1.2934: real time 1.3007 + MIXING: cpu time 0.0159: real time 0.0160 + -------------------------------------------- + LOOP: cpu time 12.0388: real time 12.1097 + + Broyden mixing: + rms(total) = 0.37636E-05 rms(broyden)= 0.37591E-05 + rms(prec ) = 0.41234E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2232 + 2.9428 2.4933 2.2506 2.0659 1.4039 1.0177 1.0177 0.9550 0.9550 0.8492 + 0.8492 0.7297 0.6788 0.5224 0.5224 0.3175 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53296950 + -V(xc)+E(xc) XCENC = 2.12709160 + PAW double counting = 1.12323176 -1.17611801 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97540026 + --------------------------------------------------- + free energy TOTEN = -17.43416441 eV + + energy without entropy = -17.43416441 + + +----------------------------------------- Iteration 3( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.3611: real time 0.3632 + HAMIL1: cpu time 2.0868: real time 2.0994 + LRDIAG: cpu time 1.2964: real time 1.3035 + LRDIIS: cpu time 6.9258: real time 6.9684 + LRDIAG: cpu time 1.2753: real time 1.2821 + MIXING: cpu time 0.0156: real time 0.0157 + -------------------------------------------- + LOOP: cpu time 12.4827: real time 12.5574 + + Broyden mixing: + rms(total) = 0.34768E-05 rms(broyden)= 0.34725E-05 + rms(prec ) = 0.37366E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1802 + 2.9445 2.4797 2.2131 2.0973 1.4035 1.0439 1.0439 0.9875 0.9875 0.8525 + 0.8525 0.7266 0.7001 0.5510 0.4709 0.4709 0.2374 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53296972 + -V(xc)+E(xc) XCENC = 2.12709166 + PAW double counting = 1.12323077 -1.17611689 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97537090 + --------------------------------------------------- + free energy TOTEN = -17.43413508 eV + + energy without entropy = -17.43413508 + + +----------------------------------------- Iteration 3( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.3642: real time 0.3663 + HAMIL1: cpu time 2.0850: real time 2.0979 + LRDIAG: cpu time 1.3021: real time 1.3091 + LRDIIS: cpu time 6.8528: real time 6.8945 + LRDIAG: cpu time 1.2730: real time 1.2800 + MIXING: cpu time 0.0172: real time 0.0173 + -------------------------------------------- + LOOP: cpu time 12.4021: real time 12.4764 + + Broyden mixing: + rms(total) = 0.31123E-05 rms(broyden)= 0.31084E-05 + rms(prec ) = 0.33169E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1355 + 2.9455 2.4723 2.1572 2.1572 1.3771 1.0766 1.0766 0.9970 0.9970 0.8640 + 0.8640 0.7292 0.6871 0.5148 0.4735 0.4735 0.3476 0.2282 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53296974 + -V(xc)+E(xc) XCENC = 2.12709168 + PAW double counting = 1.12322945 -1.17611570 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97538421 + --------------------------------------------------- + free energy TOTEN = -17.43414851 eV + + energy without entropy = -17.43414851 + + +----------------------------------------- Iteration 3( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.3691: real time 0.3712 + HAMIL1: cpu time 2.0702: real time 2.0824 + LRDIAG: cpu time 1.3123: real time 1.3195 + LRDIIS: cpu time 7.0573: real time 7.1010 + LRDIAG: cpu time 1.2818: real time 1.2889 + MIXING: cpu time 0.0177: real time 0.0179 + -------------------------------------------- + LOOP: cpu time 12.6110: real time 12.6867 + + Broyden mixing: + rms(total) = 0.29872E-05 rms(broyden)= 0.29826E-05 + rms(prec ) = 0.31936E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1087 + 2.9411 2.5489 2.2697 2.0399 1.4311 1.0853 1.0853 0.9903 0.9903 0.8507 + 0.8507 0.7497 0.7033 0.4876 0.4876 0.5169 0.5169 0.3499 0.1693 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53296974 + -V(xc)+E(xc) XCENC = 2.12709162 + PAW double counting = 1.12322863 -1.17611488 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97538204 + --------------------------------------------------- + free energy TOTEN = -17.43414641 eV + + energy without entropy = -17.43414641 + + +----------------------------------------- Iteration 3( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.3703: real time 0.3726 + HAMIL1: cpu time 2.0720: real time 2.0843 + LRDIAG: cpu time 1.3011: real time 1.3082 + LRDIIS: cpu time 6.9802: real time 7.0233 + LRDIAG: cpu time 1.2766: real time 1.2836 + MIXING: cpu time 0.0178: real time 0.0179 + -------------------------------------------- + LOOP: cpu time 12.5079: real time 12.5827 + + Broyden mixing: + rms(total) = 0.31400E-05 rms(broyden)= 0.31361E-05 + rms(prec ) = 0.33175E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0703 + 2.9426 2.5301 2.2510 2.0784 1.4219 1.1012 1.1012 0.9959 0.9959 0.8580 + 0.8580 0.7314 0.6685 0.5679 0.5679 0.4640 0.4640 0.4334 0.2286 0.1451 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53296967 + -V(xc)+E(xc) XCENC = 2.12709112 + PAW double counting = 1.12322966 -1.17611585 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97538863 + --------------------------------------------------- + free energy TOTEN = -17.43415337 eV + + energy without entropy = -17.43415337 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 36.877 + dielectric tensor component 3 : -0.000 -0.000 6.368 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.0820: real time 0.0824 + FORNL : cpu time 1.5584: real time 1.5682 + STRESS: cpu time 4.7129: real time 4.7432 + FORCOR: cpu time 0.2379: real time 0.2392 + OFIELD: cpu time 0.0009: real time 0.0009 + FORLOC: cpu time 0.0856: real time 0.0860 + FORNL : cpu time 1.5467: real time 1.5568 + STRESS: cpu time 4.7308: real time 4.7613 + FORCOR: cpu time 0.2374: real time 0.2387 + OFIELD: cpu time 0.0006: real time 0.0006 + FORNLD: cpu time 4.8741: real time 4.9040 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) + 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-0.00001 + 2 0.00002 -5.60506 -0.00000 + 3 0.00002 -0.00006 -2.88896 + ion 59 + 1 -1.14223 -0.00003 0.00001 + 2 -0.00006 -5.23639 -0.03046 + 3 0.00001 0.09619 -2.92888 + ion 60 + 1 -1.14226 0.00002 0.00001 + 2 0.00006 -5.23633 0.03049 + 3 -0.00000 -0.09620 -2.92886 + ion 61 + 1 -1.11499 0.00001 0.00412 + 2 0.00001 -5.55785 0.00001 + 3 -0.00126 -0.00000 -2.89850 + ion 62 + 1 -1.11727 -0.02069 0.00631 + 2 0.00637 -5.55470 0.01713 + 3 -0.00415 0.01591 -2.90024 + ion 63 + 1 -1.11731 0.02068 0.00629 + 2 -0.00640 -5.55464 -0.01706 + 3 -0.00415 -0.01588 -2.90024 + ion 64 + 1 -5.52409 -0.00005 -0.00004 + 2 -0.00000 -1.12576 0.00002 + 3 -0.00002 0.00001 -2.89412 + ion 65 + 1 -5.51818 0.00006 -0.00003 + 2 -0.00003 -1.12002 0.00700 + 3 0.00002 0.00229 -2.88959 + ion 66 + 1 -5.51812 0.00002 0.00006 + 2 -0.00000 -1.11999 -0.00698 + 3 -0.00000 -0.00228 -2.88958 + ion 67 + 1 -5.52430 0.00004 -0.01112 + 2 -0.00000 -1.12479 0.00006 + 3 0.01010 0.00001 -2.90594 + ion 68 + 1 -5.48359 0.01487 -0.05446 + 2 -0.12656 -1.12732 0.02528 + 3 -0.04728 -0.02542 -2.89791 + ion 69 + 1 -5.48371 -0.01489 -0.05457 + 2 0.12651 -1.12725 -0.02535 + 3 -0.04733 0.02540 -2.89792 + ion 70 + 1 -5.52425 0.00003 0.01110 + 2 -0.00006 -1.12478 -0.00004 + 3 -0.01007 0.00001 -2.90593 + ion 71 + 1 -5.48362 -0.01490 0.05449 + 2 0.12655 -1.12727 0.02534 + 3 0.04728 -0.02540 -2.89791 + ion 72 + 1 -5.48373 0.01495 0.05448 + 2 -0.12656 -1.12733 -0.02534 + 3 0.04732 0.02541 -2.89793 + ion 73 + 1 -5.53201 0.00005 0.00094 + 2 -0.00001 -1.12707 0.00001 + 3 0.00201 -0.00001 -2.89307 + ion 74 + 1 -5.52327 0.00249 0.00109 + 2 -0.01636 -1.11719 0.00903 + 3 0.00338 -0.00557 -2.88183 + ion 75 + 1 -5.52330 -0.00255 0.00115 + 2 0.01637 -1.11718 -0.00905 + 3 0.00333 0.00555 -2.88181 + ion 76 + 1 -5.58425 -0.00002 -0.00005 + 2 0.00003 -1.13013 0.00004 + 3 0.00000 -0.00001 -2.89864 + ion 77 + 1 -5.67807 0.00002 0.00004 + 2 -0.00001 -1.13000 0.05763 + 3 -0.00002 -0.01547 -2.86678 + ion 78 + 1 -5.67821 0.00003 -0.00009 + 2 0.00002 -1.13005 -0.05764 + 3 0.00000 0.01546 -2.86682 + ion 79 + 1 -5.53194 -0.00001 -0.00099 + 2 0.00001 -1.12707 -0.00002 + 3 -0.00202 -0.00000 -2.89305 + ion 80 + 1 -5.52333 -0.00252 -0.00112 + 2 0.01638 -1.11722 0.00906 + 3 -0.00332 -0.00557 -2.88183 + ion 81 + 1 -5.52339 0.00250 -0.00121 + 2 -0.01635 -1.11718 -0.00901 + 3 -0.00336 0.00555 -2.88183 + ion 82 + 1 -1.11935 0.00002 0.00000 + 2 -0.00001 -5.55260 0.00000 + 3 0.00001 -0.00000 -2.89177 + ion 83 + 1 -1.12190 0.00003 0.00000 + 2 -0.00001 -5.54660 -0.01139 + 3 0.00001 0.01286 -2.87893 + ion 84 + 1 -1.12192 0.00005 -0.00005 + 2 0.00002 -5.54656 0.01143 + 3 -0.00000 -0.01289 -2.87893 + ion 85 + 1 -1.12727 0.00000 0.00751 + 2 -0.00000 -5.55730 -0.00001 + 3 0.00207 0.00002 -2.89804 + ion 86 + 1 -1.11398 0.13721 0.03446 + 2 -0.01392 -5.57446 -0.05582 + 3 -0.01657 -0.01665 -2.87288 + ion 87 + 1 -1.11400 -0.13719 0.03449 + 2 0.01389 -5.57453 0.05581 + 3 -0.01658 0.01669 -2.87287 + ion 88 + 1 -1.12728 -0.00002 -0.00755 + 2 -0.00003 -5.55737 0.00002 + 3 -0.00208 -0.00000 -2.89806 + ion 89 + 1 -1.11400 -0.13720 -0.03445 + 2 0.01395 -5.57451 -0.05586 + 3 0.01659 -0.01669 -2.87289 + ion 90 + 1 -1.11401 0.13718 -0.03447 + 2 -0.01391 -5.57447 0.05588 + 3 0.01661 0.01668 -2.87288 + ion 91 + 1 -1.11844 0.00002 -0.00002 + 2 -0.00002 -5.54284 0.00081 + 3 -0.00000 0.00163 -2.89324 + ion 92 + 1 -1.11625 -0.00003 0.00000 + 2 0.00002 -5.48994 -0.00001 + 3 -0.00001 -0.00001 -2.88400 + ion 93 + 1 -1.11849 0.00002 0.00001 + 2 -0.00000 -5.54287 -0.00075 + 3 -0.00000 -0.00162 -2.89323 + ion 94 + 1 -1.12964 0.01633 0.01082 + 2 -0.00249 -5.55304 0.00110 + 3 -0.00537 0.00589 -2.90348 + ion 95 + 1 -1.11844 0.00005 0.06294 + 2 0.00001 -5.39459 0.00001 + 3 -0.01495 0.00000 -2.90099 + ion 96 + 1 -1.12961 -0.01635 0.01075 + 2 0.00249 -5.55311 -0.00113 + 3 -0.00537 -0.00588 -2.90349 + ion 97 + 1 -1.12963 -0.01630 -0.01078 + 2 0.00254 -5.55316 0.00111 + 3 0.00538 0.00588 -2.90350 + ion 98 + 1 -1.11843 0.00002 -0.06295 + 2 -0.00004 -5.39456 0.00002 + 3 0.01493 -0.00000 -2.90097 + ion 99 + 1 -1.12963 0.01638 -0.01074 + 2 -0.00246 -5.55309 -0.00114 + 3 0.00537 -0.00591 -2.90349 + ion 100 + 1 -5.52059 0.00231 0.00135 + 2 0.00097 -1.13461 0.00050 + 3 -0.00968 -0.00009 -2.88319 + ion 101 + 1 -5.40644 -0.00002 -0.00822 + 2 0.00003 -1.10397 0.00001 + 3 0.03317 -0.00002 -2.89422 + ion 102 + 1 -5.52056 -0.00225 0.00135 + 2 -0.00093 -1.13456 -0.00050 + 3 -0.00967 0.00011 -2.88317 + ion 103 + 1 -5.61460 -0.00004 0.00002 + 2 0.00001 -1.14267 0.00197 + 3 0.00003 -0.00590 -2.86400 + ion 104 + 1 -4.94518 -0.00002 0.00003 + 2 0.00002 -0.96841 0.00002 + 3 -0.00000 0.00001 -3.24802 + ion 105 + 1 -5.61461 -0.00000 0.00003 + 2 -0.00002 -1.14268 -0.00197 + 3 -0.00000 0.00588 -2.86401 + ion 106 + 1 -5.52054 -0.00233 -0.00134 + 2 -0.00094 -1.13459 0.00055 + 3 0.00968 -0.00007 -2.88316 + ion 107 + 1 -5.40640 0.00002 0.00833 + 2 0.00001 -1.10399 0.00000 + 3 -0.03315 0.00000 -2.89422 + ion 108 + 1 -5.52058 0.00228 -0.00130 + 2 0.00093 -1.13458 -0.00051 + 3 0.00971 0.00009 -2.88316 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 1500.8144: real time 1541.4910 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 266725. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19556. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 1517.478 + User time (sec): 1471.022 + System time (sec): 46.456 + Elapsed time (sec): 1577.347 + + Maximum memory used (kb): 1086004. + Average memory used (kb): N/A + + Minor page faults: 1401152 + Major page faults: 0 + Voluntary context switches: 130002 diff --git a/test/data/TiO2/ref_OUTCAR b/test/data/TiO2/ref_OUTCAR new file mode 100644 index 0000000..eb35fe9 --- /dev/null +++ b/test/data/TiO2/ref_OUTCAR @@ -0,0 +1,10058 @@ + vasp.6.3.0 20Jan22 (build Mar 29 2022 16:24:06) complex + + executed on Bridges2 date 2024.08.03 14:55:31 + running on 32 total cores + distrk: each k-point on 4 cores, 8 groups + distr: one band on NCORE= 1 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ICHARG = 2 + LWAVE = .FALSE. + LCHARG = .FALSE. + LVTOT = .FALSE. + NCORE = 1 + KPAR = 8 + EDIFF = 1E-7 + NELM = 80 + PREC = Normal + LREAL = Auto + NELMIN = 4 + ENCUT = 400.0 eV + ISPIN = 1 + ISMEAR = 0 + SIGMA = 0.10 + NSW = 0 + LEPSILON = .TRUE. + LPEAD = .TRUE. + ISYM = 0 + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| For optimal performance we recommend to set | +| NCORE = 2 up to number-of-cores-per-socket | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient on modern | +| multi-core architectures or massively parallel machines. Do your | +| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | +| Unfortunately you need to use the default for GW and RPA | +| calculations (for HF NCORE is supported but not extensively tested | +| yet). | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Ti_pv 07Sep2000 + VRHFIN =Ti: d3 s1 + LEXCH = PE + EATOM = 1042.5995 eV, 76.6289 Ry + + TITEL = PAW_PBE Ti_pv 07Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 47.880; ZVAL = 10.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 222.335; ENMIN = 166.751 eV + RCLOC = 1.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 482.848 + DEXC = 0.000 + RMAX = 2.564 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.538 radius for radial grids + RDEPT = 1.952 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -4865.3608 2.0000 + 2 0 0.50 -533.1368 2.0000 + 2 1 1.50 -440.5031 6.0000 + 3 0 0.50 -59.3186 2.0000 + 3 1 1.50 -35.7012 6.0000 + 3 2 2.50 -1.9157 3.0000 + 4 0 0.50 -3.7291 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -35.7012140 23 2.300 + 1 -1.3605826 23 2.300 + 2 -1.9156996 23 2.500 + 2 -0.4063033 23 2.500 + 0 -3.7290856 23 2.500 + 0 20.4087390 23 2.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 15.12 + optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry + Optimized for a Real-space Cutoff 1.51 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 1 9 10.129 4.216 0.12E-04 0.72E-04 0.60E-07 + 1 9 10.129 5.422 0.84E-04 0.21E-03 0.15E-06 + 2 8 10.129 72.084 0.33E-03 0.35E-04 0.17E-06 + 2 8 10.129 65.965 0.33E-03 0.37E-04 0.17E-06 + 0 9 10.129 41.531 0.17E-03 0.19E-03 0.81E-07 + 0 9 10.129 16.290 0.12E-03 0.14E-03 0.64E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 24.76 + optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry + Optimized for a Real-space Cutoff 1.38 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 + 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 + 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 + 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 + PAW_PBE Ti_pv 07Sep2000 : + energy of atom 1 EATOM=-1042.5995 + kinetic energy error for atom= 0.0037 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 2 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + + + POSCAR: Ti4 O8 + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.167 0.167 0.500- 56 1.94 55 1.94 40 1.94 37 1.94 100 2.00 46 2.00 31 3.06 28 3.06 + 11 3.06 10 3.06 + 2 0.167 0.500 0.500- 56 1.94 41 1.94 38 1.94 57 1.94 101 2.00 47 2.00 11 3.06 32 3.06 + 29 3.06 12 3.06 + 3 0.167 0.833 0.500- 57 1.94 42 1.94 39 1.94 55 1.94 102 2.00 48 2.00 12 3.06 33 3.06 + 30 3.06 10 3.06 + 4 0.500 0.167 0.500- 40 1.94 59 1.94 58 1.94 43 1.94 103 2.00 49 2.00 31 3.06 14 3.06 + 13 3.06 34 3.06 + 5 0.500 0.500 0.500- 59 1.94 41 1.94 60 1.94 44 1.94 104 2.00 50 2.00 32 3.06 14 3.06 + 35 3.06 15 3.06 + 6 0.500 0.833 0.500- 60 1.94 42 1.94 58 1.94 45 1.94 105 2.00 51 2.00 15 3.06 33 3.06 + 13 3.06 36 3.06 + 7 0.833 0.167 0.500- 43 1.94 62 1.94 61 1.94 37 1.94 106 2.00 52 2.00 34 3.06 17 3.06 + 16 3.06 28 3.06 + 8 0.833 0.500 0.500- 44 1.94 62 1.94 63 1.94 38 1.94 107 2.00 53 2.00 35 3.06 17 3.06 + 29 3.06 18 3.06 + 9 0.833 0.833 0.500- 63 1.94 45 1.94 61 1.94 39 1.94 108 2.00 54 2.00 36 3.06 18 3.06 + 30 3.06 16 3.06 + 10 0.167 0.000 0.750- 67 1.94 64 1.94 46 1.94 48 1.94 73 2.00 55 2.00 22 3.06 19 3.06 + 1 3.06 3 3.06 + 11 0.167 0.333 0.750- 47 1.94 46 1.94 68 1.94 65 1.94 74 2.00 56 2.00 2 3.06 23 3.06 + 20 3.06 1 3.06 + 12 0.167 0.667 0.750- 48 1.94 69 1.94 66 1.94 47 1.94 75 2.00 57 2.00 3 3.06 24 3.06 + 21 3.06 2 3.06 + 13 0.500 0.000 0.750- 67 1.94 49 1.94 51 1.94 70 1.94 76 2.00 58 2.00 22 3.06 4 3.06 + 25 3.06 6 3.06 + 14 0.500 0.333 0.750- 50 1.94 68 1.94 49 1.94 71 1.94 77 2.00 59 2.00 23 3.06 5 3.06 + 4 3.06 26 3.06 + 15 0.500 0.667 0.750- 51 1.94 69 1.94 50 1.94 72 1.94 78 2.00 60 2.00 6 3.06 24 3.06 + 27 3.06 5 3.06 + 16 0.833 0.000 0.750- 70 1.94 52 1.94 64 1.94 54 1.94 79 2.00 61 2.00 25 3.06 7 3.06 + 19 3.06 9 3.06 + 17 0.833 0.333 0.750- 71 1.94 53 1.94 52 1.94 65 1.94 80 2.00 62 2.00 26 3.06 8 3.06 + 7 3.06 20 3.06 + 18 0.833 0.667 0.750- 54 1.94 72 1.94 66 1.94 53 1.94 81 2.00 63 2.00 27 3.06 9 3.06 + 21 3.06 8 3.06 + 19 0.000 0.000 0.000- 73 1.94 91 1.94 79 1.94 93 1.94 82 2.00 64 2.00 10 3.06 28 3.06 + 16 3.06 30 3.06 + 20 0.000 0.333 0.000- 92 1.94 74 1.94 91 1.94 80 1.94 83 2.00 65 2.00 29 3.06 11 3.06 + 28 3.06 17 3.06 + 21 0.000 0.667 0.000- 93 1.94 75 1.94 81 1.94 92 1.94 84 2.00 66 2.00 30 3.06 12 3.06 + 18 3.06 29 3.06 + 22 0.333 0.000 0.000- 76 1.94 73 1.94 94 1.94 96 1.94 85 2.00 67 2.00 13 3.06 10 3.06 + 31 3.06 33 3.06 + 23 0.333 0.333 0.000- 77 1.94 95 1.94 74 1.94 94 1.94 86 2.00 68 2.00 14 3.06 32 3.06 + 11 3.06 31 3.06 + 24 0.333 0.667 0.000- 96 1.94 78 1.94 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cell + + volume of cell : 1243.1447 + + direct lattice vectors reciprocal lattice vectors + 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 0.000000000 + 0.000000000 11.376843452 0.000000000 0.000000000 0.087897843 0.000000000 + 0.000000000 0.000000000 9.604574204 0.000000000 0.000000000 0.104117057 + + length of vectors + 11.376843452 11.376843452 9.604574204 0.087897843 0.087897843 0.104117057 + + position of ions in fractional coordinates (direct lattice) + 0.166666672 0.166666672 0.500000000 + 0.166666672 0.500000000 0.500000000 + 0.166666672 0.833333313 0.500000000 + 0.500000000 0.166666672 0.500000000 + 0.500000000 0.500000000 0.500000000 + 0.500000000 0.833333313 0.500000000 + 0.833333313 0.166666672 0.500000000 + 0.833333313 0.500000000 0.500000000 + 0.833333313 0.833333313 0.500000000 + 0.166666672 0.000000000 0.750000000 + 0.166666672 0.333333343 0.750000000 + 0.166666672 0.666666687 0.750000000 + 0.500000000 0.000000000 0.750000000 + 0.500000000 0.333333343 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0.000000000 0.000000000 0.052058529 0.000000000 0.000000000 0.500000000 + + Length of vectors + 0.043948922 0.043948922 0.052058529 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.500000000 0.500000000 0.500000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + -0.250000 -0.250000 0.250000 2.000000 + 0.250000 -0.250000 0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.021974 0.021974 0.026029 2.000000 + -0.021974 0.021974 0.026029 2.000000 + -0.021974 -0.021974 0.026029 2.000000 + 0.021974 -0.021974 0.026029 2.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 8 k-points in 1st BZ + the following 8 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.250000 0.250000 0.250000 0.12500000 1 t-inv F + -0.250000 0.250000 0.250000 0.12500000 2 t-inv F + -0.250000 -0.250000 0.250000 0.12500000 3 t-inv F + 0.250000 -0.250000 0.250000 0.12500000 4 t-inv F + -0.250000 -0.250000 -0.250000 0.12500000 1 t-inv T + 0.250000 -0.250000 -0.250000 0.12500000 2 t-inv T + 0.250000 0.250000 -0.250000 0.12500000 3 t-inv T + -0.250000 0.250000 -0.250000 0.12500000 4 t-inv T + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 476 + number of dos NEDOS = 301 number of ions NIONS = 108 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 150528 + max r-space proj IRMAX = 1791 max aug-charges IRDMAX= 4900 + dimension x,y,z NGX = 56 NGY = 56 NGZ = 48 + dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 96 + support grid NGXF= 112 NGYF= 112 NGZF= 96 + ions per type = 36 72 + NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.31 a.u. + NGXF,Y,Z is equivalent to a cutoff of 16.37, 16.37, 16.62 a.u. + + SYSTEM = unknown system + POSCAR = Ti4 O8 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.55 18.55 15.66*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 80; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-06 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00050 -0.00050 + Ionic relaxation + EDIFFG = 0.1E-05 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.296E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 47.88 16.00 + Ionic Valenz + ZVAL = 10.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 792.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.53E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 11.51 77.68 + Fermi-wavevector in a.u.,A,eV,Ry = 1.408670 2.662001 26.998745 1.984352 + Thomas-Fermi vector in A = 2.530804 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= T determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + PEAD related settings: + LPEAD = T switch on PEAD + IPEAD = 4 finite difference order for dpsi/dk + LCALCPOL = F calculate macroscopic polarization + LCALCEPS = F calculate dielectric tensor + EFIELD_PEAD= 0.0000 0.0000 0.0000 + SKIP_EDOTP = F + LRPA = F + SKIP_SCF = F + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 80 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of 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plane-waves: 22590 + maximum index in each direction: + IXMAX= 18 IYMAX= 18 IZMAX= 15 + IXMIN= -18 IYMIN= -18 IZMIN= -15 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 266725. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 19556. kBytes + fftplans : 10927. kBytes + grid : 23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + INWAV: cpu time 0.0001: real time 0.0006 + Broyden mixing: mesh for mixing (old mesh) + NGX = 37 NGY = 37 NGZ = 31 + (NGX =112 NGY =112 NGZ = 96) + gives a total of 42439 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 792.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 1743 + Maximum index for augmentation-charges 1189 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.165 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0051: real time 0.0052 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.2374: real time 0.2399 + SETDIJ: cpu time 0.0175: real time 0.0177 + EDDAV: cpu time 16.5621: real time 16.7022 + DOS: cpu time 0.0022: real time 0.0023 + -------------------------------------------- + LOOP: cpu time 16.8193: real time 16.9620 + + eigenvalue-minimisations : 3824 + total energy-change (2. order) : 0.1155975E+05 (-0.3305535E+05) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18840.34673848 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.84851174 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.14347895 + eigenvalues EBANDS = 3589.75382806 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 11559.74989678 eV + + energy without entropy = 11559.89337573 energy(sigma->0) = 11559.82163625 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 16.6319: real time 16.7702 + DOS: cpu time 0.0021: real time 0.0021 + -------------------------------------------- + LOOP: cpu time 16.6339: real time 16.7723 + + eigenvalue-minimisations : 3808 + total energy-change (2. order) :-0.9986923E+04 (-0.9556429E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18840.34673848 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.84851174 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.28662367 + eigenvalues EBANDS = -6397.02629861 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 1572.82662538 eV + + energy without entropy = 1573.11324905 energy(sigma->0) = 1572.96993722 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 18.6133: real time 18.7648 + DOS: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 18.6145: real time 18.7660 + + eigenvalue-minimisations : 4416 + total energy-change (2. order) :-0.2641377E+04 (-0.2569594E+04) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18840.34673848 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.84851174 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9038.68971463 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1068.55016696 eV + + energy without entropy = -1068.55016696 energy(sigma->0) = -1068.55016696 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 20.7982: real time 20.9652 + DOS: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 20.7994: real time 20.9663 + + eigenvalue-minimisations : 5000 + total energy-change (2. order) :-0.2045994E+03 (-0.2034728E+03) + number of electron 792.0000000 magnetization + augmentation part 792.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18840.34673848 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.84851174 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9243.28916298 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1273.14961531 eV + + energy without entropy = -1273.14961531 energy(sigma->0) = -1273.14961531 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 20.9793: real time 21.1479 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.2436: real time 0.2451 + MIXING: cpu time 0.0145: real time 0.0147 + -------------------------------------------- + LOOP: cpu time 21.2382: real time 21.4085 + + eigenvalue-minimisations : 4960 + total energy-change (2. order) :-0.5590204E+01 (-0.5578020E+01) + number of electron 792.0003054 magnetization + augmentation part 202.2430492 magnetization + + Broyden mixing: + rms(total) = 0.17235E+02 rms(broyden)= 0.17234E+02 + rms(prec ) = 0.19173E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18840.34673848 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3286.84851174 + PAW double counting = 54431.09303398 -54537.79254336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9248.87936680 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1278.73981914 eV + + energy without entropy = -1278.73981914 energy(sigma->0) = -1278.73981914 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.2400: real time 0.2423 + SETDIJ: cpu time 0.0159: real time 0.0160 + EDDAV: cpu time 20.7356: real time 20.9004 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 0.2376: real time 0.2392 + MIXING: cpu time 0.0156: real time 0.0187 + -------------------------------------------- + LOOP: cpu time 21.2458: real time 21.4178 + + eigenvalue-minimisations : 4984 + total energy-change (2. order) : 0.3021963E+03 (-0.1975555E+03) + number of electron 792.0002462 magnetization + augmentation part 214.0995243 magnetization + + Broyden mixing: + rms(total) = 0.52938E+01 rms(broyden)= 0.52889E+01 + rms(prec ) = 0.58220E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9645 + 0.9645 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -19064.81544336 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3337.83649598 + PAW double counting = 68248.70941401 -68481.02228015 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8647.58900214 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -976.54353187 eV + + energy without entropy = -976.54353187 energy(sigma->0) = -976.54353187 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.2390: real time 0.2412 + SETDIJ: cpu time 0.0168: real time 0.0170 + EDDAV: cpu time 21.8534: real time 22.0307 + DOS: cpu time 0.0011: real time 0.0011 + CHARGE: cpu time 0.2415: real time 0.2432 + MIXING: cpu time 0.0139: real time 0.0145 + -------------------------------------------- + LOOP: cpu time 22.3656: real time 22.5476 + + eigenvalue-minimisations : 5328 + total energy-change (2. order) : 0.4463650E+01 (-0.2839788E+02) + number of electron 792.0002652 magnetization + augmentation part 207.3515492 magnetization + + Broyden mixing: + rms(total) = 0.45851E+01 rms(broyden)= 0.45848E+01 + rms(prec ) = 0.47774E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8498 + 0.7378 2.9618 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18905.83588296 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3318.52635266 + PAW double counting = 75231.13704149 -75474.49354390 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8771.75113254 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -972.07988148 eV + + energy without entropy = -972.07988148 energy(sigma->0) = -972.07988148 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.2388: real time 0.2411 + SETDIJ: cpu time 0.0166: real time 0.0167 + EDDAV: cpu time 20.8710: real time 21.0378 + DOS: cpu time 0.0011: real time 0.0011 + CHARGE: cpu time 0.2429: real time 0.2444 + MIXING: cpu time 0.0152: real time 0.0154 + -------------------------------------------- + LOOP: cpu time 21.3856: real time 21.5565 + + eigenvalue-minimisations : 5032 + total energy-change (2. order) :-0.2694091E+00 (-0.1115325E+02) + number of electron 792.0002586 magnetization + augmentation part 215.6258642 magnetization + + Broyden mixing: + rms(total) = 0.33892E+01 rms(broyden)= 0.33891E+01 + rms(prec ) = 0.36926E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2346 + 2.1765 0.9287 0.5985 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18529.19419669 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3303.80613826 + PAW double counting = 93894.56382811 -94210.55594581 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -9061.30639825 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -972.34929060 eV + + energy without entropy = -972.34929060 energy(sigma->0) = -972.34929060 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.2427: real time 0.2452 + SETDIJ: cpu time 0.0139: real time 0.0140 + EDDAV: cpu time 21.0299: real time 21.1994 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 0.2408: real time 0.2423 + MIXING: cpu time 0.0150: real time 0.0160 + -------------------------------------------- + LOOP: cpu time 21.5431: real time 21.7177 + + eigenvalue-minimisations : 5080 + total energy-change (2. order) : 0.5706781E+01 (-0.3530589E+01) + number of electron 792.0002633 magnetization + augmentation part 211.4681619 magnetization + + Broyden mixing: + rms(total) = 0.24387E+00 rms(broyden)= 0.24310E+00 + rms(prec ) = 0.26724E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3643 + 2.3039 1.4464 1.0885 0.6185 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18675.17843298 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3308.73027997 + PAW double counting = 88572.23469575 -88868.69939757 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8934.06693819 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.64250924 eV + + energy without entropy = -966.64250924 energy(sigma->0) = -966.64250924 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.2356: real time 0.2379 + SETDIJ: cpu time 0.0171: real time 0.0172 + EDDAV: cpu time 20.4279: real time 20.5921 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.2329: real time 0.2344 + MIXING: cpu time 0.0151: real time 0.0152 + -------------------------------------------- + LOOP: cpu time 20.9295: real time 21.0977 + + eigenvalue-minimisations : 5208 + total energy-change (2. order) :-0.1117452E+00 (-0.1331576E+00) + number of electron 792.0002619 magnetization + augmentation part 211.6531705 magnetization + + Broyden mixing: + rms(total) = 0.29788E+00 rms(broyden)= 0.29785E+00 + rms(prec ) = 0.34450E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3780 + 2.5393 1.8618 0.9448 0.9448 0.5991 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18723.26868397 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.31469652 + PAW double counting = 89073.08501604 -89374.96141628 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8884.26115052 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.75425442 eV + + energy without entropy = -966.75425442 energy(sigma->0) = -966.75425442 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.2282: real time 0.2305 + SETDIJ: cpu time 0.0085: real time 0.0086 + EDDAV: cpu time 21.5536: real time 21.7321 + DOS: cpu time 0.0011: real time 0.0011 + CHARGE: cpu time 0.2411: real time 0.2426 + MIXING: cpu time 0.0167: real time 0.0169 + -------------------------------------------- + LOOP: cpu time 22.0493: real time 22.2317 + + eigenvalue-minimisations : 5352 + total energy-change (2. order) : 0.6847337E-01 (-0.3987366E-01) + number of electron 792.0002625 magnetization + augmentation part 211.2731379 magnetization + + Broyden mixing: + rms(total) = 0.48643E-01 rms(broyden)= 0.48569E-01 + rms(prec ) = 0.58539E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2922 + 2.5536 1.5909 1.3316 1.0619 0.5770 0.6381 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18738.23346386 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.86584234 + PAW double counting = 89195.07944927 -89497.50376588 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.23112670 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.68578105 eV + + energy without entropy = -966.68578105 energy(sigma->0) = -966.68578105 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.2387: real time 0.2433 + SETDIJ: cpu time 0.0088: real time 0.0089 + EDDAV: cpu time 21.9071: real time 22.0865 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 0.2378: real time 0.2392 + MIXING: cpu time 0.0185: real time 0.0188 + -------------------------------------------- + LOOP: cpu time 22.4118: real time 22.5977 + + eigenvalue-minimisations : 5336 + total energy-change (2. order) :-0.2590391E-02 (-0.7600679E-02) + number of electron 792.0002627 magnetization + augmentation part 211.1895526 magnetization + + Broyden mixing: + rms(total) = 0.47699E-01 rms(broyden)= 0.47650E-01 + rms(prec ) = 0.56736E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2696 + 2.5846 1.7390 1.7390 0.9596 0.7535 0.5788 0.5329 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18735.29181524 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.54501312 + PAW double counting = 89235.67202548 -89537.64302499 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8872.30785360 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.68837144 eV + + energy without entropy = -966.68837144 energy(sigma->0) = -966.68837144 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.2309: real time 0.2339 + SETDIJ: cpu time 0.0215: real time 0.0216 + EDDAV: cpu time 21.8262: real time 21.9883 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 0.2411: real time 0.2425 + MIXING: cpu time 0.0173: real time 0.0175 + -------------------------------------------- + LOOP: cpu time 22.3379: real time 22.5047 + + eigenvalue-minimisations : 5312 + total energy-change (2. order) : 0.1330977E-02 (-0.9699802E-03) + number of electron 792.0002626 magnetization + augmentation part 211.2297547 magnetization + + Broyden mixing: + rms(total) = 0.20962E-01 rms(broyden)= 0.20960E-01 + rms(prec ) = 0.24694E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2544 + 2.5256 1.8051 1.8051 1.0219 0.8558 0.8558 0.6075 0.5581 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18735.90453785 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.61529300 + PAW double counting = 89251.39162502 -89553.25060145 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8871.87610297 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.68704046 eV + + energy without entropy = -966.68704046 energy(sigma->0) = -966.68704046 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.2274: real time 0.2300 + SETDIJ: cpu time 0.0272: real time 0.0273 + EDDAV: cpu time 21.9521: real time 22.1073 + DOS: cpu time 0.0011: real time 0.0011 + CHARGE: cpu time 0.2369: real time 0.2383 + MIXING: cpu time 0.0175: real time 0.0177 + -------------------------------------------- + LOOP: cpu time 22.4622: real time 22.6216 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) :-0.2240578E-03 (-0.1800320E-03) + number of electron 792.0002626 magnetization + augmentation part 211.2110759 magnetization + + Broyden mixing: + rms(total) = 0.19439E-01 rms(broyden)= 0.19437E-01 + rms(prec ) = 0.22989E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2752 + 2.4934 2.4934 1.8288 0.9916 0.8838 0.8838 0.7722 0.5927 0.5371 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18738.20094619 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.73608023 + PAW double counting = 89202.59756239 -89504.23653476 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.92070998 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.68726452 eV + + energy without entropy = -966.68726452 energy(sigma->0) = -966.68726452 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.2305: real time 0.2324 + SETDIJ: cpu time 0.0178: real time 0.0179 + EDDAV: cpu time 22.1229: real time 22.2800 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.2362: real time 0.2375 + MIXING: cpu time 0.0187: real time 0.0189 + -------------------------------------------- + LOOP: cpu time 22.6268: real time 22.7873 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) : 0.1817500E-03 (-0.2516373E-03) + number of electron 792.0002626 magnetization + augmentation part 211.2336394 magnetization + + Broyden mixing: + rms(total) = 0.43587E-02 rms(broyden)= 0.43510E-02 + rms(prec ) = 0.52287E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2546 + 2.7827 2.5548 1.8469 1.0091 1.0091 0.8017 0.8017 0.6277 0.5679 0.5440 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18739.10505385 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.80525083 + PAW double counting = 89192.26118468 -89493.77837193 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.20737629 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.68708277 eV + + energy without entropy = -966.68708277 energy(sigma->0) = -966.68708277 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.2367: real time 0.2388 + SETDIJ: cpu time 0.0152: real time 0.0153 + EDDAV: cpu time 21.9023: real time 22.0608 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2394: real time 0.2408 + MIXING: cpu time 0.0199: real time 0.0201 + -------------------------------------------- + LOOP: cpu time 22.4141: real time 22.5764 + + eigenvalue-minimisations : 5272 + total energy-change (2. order) :-0.3304210E-04 (-0.4663022E-04) + number of electron 792.0002626 magnetization + augmentation part 211.2423802 magnetization + + Broyden mixing: + rms(total) = 0.58696E-02 rms(broyden)= 0.58672E-02 + rms(prec ) = 0.69483E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2289 + 2.8096 2.5250 1.6202 1.3363 0.8812 0.8812 0.9599 0.7982 0.5965 0.5965 + 0.5137 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18739.30420107 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.82347335 + PAW double counting = 89195.57087360 -89497.08173397 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.03281151 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.68711581 eV + + energy without entropy = -966.68711581 energy(sigma->0) = -966.68711581 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.2315: real time 0.2353 + SETDIJ: cpu time 0.0142: real time 0.0143 + EDDAV: cpu time 22.0116: real time 22.1683 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 0.2426: real time 0.2441 + MIXING: cpu time 0.0196: real time 0.0197 + -------------------------------------------- + LOOP: cpu time 22.5205: real time 22.6827 + + eigenvalue-minimisations : 5344 + total energy-change (2. order) : 0.2467740E-04 (-0.2002207E-04) + number of electron 792.0002626 magnetization + augmentation part 211.2363620 magnetization + + Broyden mixing: + rms(total) = 0.15075E-02 rms(broyden)= 0.15062E-02 + rms(prec ) = 0.17835E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2150 + 2.8628 2.3992 1.7395 1.4504 1.0204 0.8475 0.8475 0.8642 0.8642 0.5995 + 0.5646 0.5199 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18739.37751993 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.82091387 + PAW double counting = 89194.04076961 -89495.56043569 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8868.94810279 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.68709114 eV + + energy without entropy = -966.68709114 energy(sigma->0) = -966.68709114 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 0.2370: real time 0.2401 + SETDIJ: cpu time 0.0144: real time 0.0145 + EDDAV: cpu time 21.6379: real time 21.7934 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.2369: real time 0.2384 + MIXING: cpu time 0.0203: real time 0.0204 + -------------------------------------------- + LOOP: cpu time 22.1472: real time 22.3075 + + eigenvalue-minimisations : 5272 + total energy-change (2. order) :-0.6225717E-05 (-0.1489936E-05) + number of electron 792.0002626 magnetization + augmentation part 211.2380270 magnetization + + Broyden mixing: + rms(total) = 0.19949E-02 rms(broyden)= 0.19947E-02 + rms(prec ) = 0.23371E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2367 + 2.8967 2.3139 1.9482 1.9482 0.8944 0.8944 0.9735 0.9222 0.9222 0.6905 + 0.5805 0.5805 0.5118 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18739.28014217 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.81489890 + PAW double counting = 89196.88085023 -89498.41545431 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8869.02453380 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.68709736 eV + + energy without entropy = -966.68709736 energy(sigma->0) = -966.68709736 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 0.2350: real time 0.2371 + SETDIJ: cpu time 0.0179: real time 0.0180 + EDDAV: cpu time 22.0919: real time 22.2499 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2396: real time 0.2409 + MIXING: cpu time 0.0214: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 22.6063: real time 22.7681 + + eigenvalue-minimisations : 5320 + total energy-change (2. order) : 0.2546803E-05 (-0.2207532E-05) + number of electron 792.0002626 magnetization + augmentation part 211.2360085 magnetization + + Broyden mixing: + rms(total) = 0.44411E-03 rms(broyden)= 0.44326E-03 + rms(prec ) = 0.52218E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2161 + 2.8629 2.4403 2.0476 2.0476 0.8699 0.8699 0.9185 0.9185 0.8386 0.8386 + 0.7046 0.5791 0.5791 0.5106 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3563.47650690 + Ewald energy TEWEN = -48589.53846470 + -Hartree energ DENC = -18739.31038359 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 3312.81286709 + PAW double counting = 89195.66045450 -89497.19577279 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -8868.99154382 + atomic energy EATOM = 68656.39924158 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -966.68709481 eV + + energy without entropy = -966.68709481 energy(sigma->0) = -966.68709481 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 20) --------------------------------------- + + + POTLOK: cpu time 0.2416: real time 0.2437 + SETDIJ: cpu time 0.0139: real time 0.0140 + EDDAV: cpu time 21.4771: real time 21.6315 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.2360: real time 0.2373 + MIXING: cpu time 0.0233: real time 0.0235 + -------------------------------------------- + LOOP: cpu time 21.9924: real time 22.1506 + + eigenvalue-minimisations : 5208 + total energy-change (2. order) : 0.2317393E-06 (-0.3484101E-06) + number of electron 792.0002626 magnetization + augmentation part 211.2351280 magnetization + + Broyden mixing: + rms(total) = 0.45862E-03 rms(broyden)= 0.45841E-03 + rms(prec ) = 0.54010E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2253 + 2.9866 2.4773 2.2811 1.8461 0.8865 0.8865 0.9174 0.9174 0.9956 0.9550 + 0.9550 0.6086 0.5892 0.5670 0.5105 + + Free energy 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+-------------------------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| Linear response in principle supports LREAL = Auto (or | +| LREAL=.TRUE.). However, in some cases we have found that the | +| real-space projection is not sufficiently accurate. | +| I strongly recommend that you switch it off by setting | +| LREAL=.FALSE. | +| | + ----------------------------------------------------------------------------- + + Linear response reoptimize wavefunctions + Linear response to external field (no local field effect), progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.5228: real time 0.5265 + HAMIL1: cpu time 2.9827: real time 3.0020 + LRDIAG: cpu time 1.6837: real time 1.6939 + LRDIIS: cpu time 5.2956: real time 5.3311 + LRDIAG: cpu time 1.7301: real time 1.7422 + -------------------------------------------- + LOOP: cpu time 12.2298: real time 12.3115 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW 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--------------------------------------- + + + POT+DIJ: cpu time 0.5021: real time 0.5058 + HAMIL1: cpu time 2.8258: real time 2.8453 + LRDIAG: cpu time 1.6724: real time 1.6838 + LRDIIS: cpu time 8.0093: real time 8.0610 + LRDIAG: cpu time 1.6675: real time 1.6788 + -------------------------------------------- + LOOP: cpu time 14.6949: real time 14.7927 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99139465 + --------------------------------------------------- + free energy TOTEN = -20.99139465 eV + + energy without entropy = -20.99139465 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 41.983 -0.000 0.000 + dielectric tensor component 1 : 7.111 -0.000 0.000 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.4996: real time 0.5034 + HAMIL1: cpu time 2.9710: real time 2.9916 + LRDIAG: cpu time 1.7137: real time 1.7254 + LRDIIS: cpu time 5.4022: real time 5.4368 + LRDIAG: cpu time 1.7128: real time 1.7245 + -------------------------------------------- + LOOP: cpu time 12.3098: real time 12.3931 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.75088431 + --------------------------------------------------- + free energy TOTEN = -16.75088431 eV + + energy without entropy = -16.75088431 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4917: real time 0.4955 + HAMIL1: cpu time 2.9788: real time 2.9992 + LRDIAG: cpu time 1.6352: real time 1.6465 + LRDIIS: cpu time 4.7149: real time 4.7461 + LRDIAG: cpu time 1.7450: real time 1.7573 + -------------------------------------------- + LOOP: cpu time 11.5697: real time 11.6492 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.48682098 + --------------------------------------------------- + free energy TOTEN = -20.48682098 eV + + energy without entropy = -20.48682098 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4965: real time 0.5003 + HAMIL1: cpu time 2.9874: real time 3.0083 + LRDIAG: cpu time 1.7219: real time 1.7335 + LRDIIS: cpu time 4.8016: real time 4.8347 + LRDIAG: cpu time 1.6510: real time 1.6619 + -------------------------------------------- + LOOP: cpu time 11.6964: real time 11.7772 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.96760934 + --------------------------------------------------- + free energy TOTEN = -20.96760934 eV + + energy without entropy = -20.96760934 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4976: real time 0.5015 + HAMIL1: cpu time 2.9808: real time 3.0017 + LRDIAG: cpu time 1.6905: real time 1.7018 + LRDIIS: cpu time 5.3518: real time 5.3866 + LRDIAG: cpu time 1.6680: real time 1.6789 + -------------------------------------------- + LOOP: cpu time 12.1970: real time 12.2791 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.98879468 + --------------------------------------------------- + free energy TOTEN = -20.98879468 eV + + energy without entropy = -20.98879468 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4754: real time 0.4790 + HAMIL1: cpu time 2.8865: real time 2.9062 + LRDIAG: cpu time 1.6892: real time 1.7001 + LRDIIS: cpu time 5.7206: real time 5.7579 + LRDIAG: cpu time 1.6703: real time 1.6815 + -------------------------------------------- + LOOP: cpu time 12.4593: real time 12.5426 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99116448 + --------------------------------------------------- + free energy TOTEN = -20.99116448 eV + + energy without entropy = -20.99116448 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4946: real time 0.4984 + HAMIL1: cpu time 3.0042: real time 3.0246 + LRDIAG: cpu time 1.6888: real time 1.7001 + LRDIIS: cpu time 5.8509: real time 5.8893 + LRDIAG: cpu time 1.6843: real time 1.6956 + -------------------------------------------- + LOOP: cpu time 12.7242: real time 12.8099 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99135139 + --------------------------------------------------- + free energy TOTEN = -20.99135139 eV + + energy without entropy = -20.99135139 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4986: real time 0.5024 + HAMIL1: cpu time 2.9909: real time 3.0118 + LRDIAG: cpu time 1.7147: real time 1.7262 + LRDIIS: cpu time 5.7741: real time 5.8124 + LRDIAG: cpu time 1.6636: real time 1.6747 + -------------------------------------------- + LOOP: cpu time 12.6610: real time 12.7472 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99136110 + --------------------------------------------------- + free energy TOTEN = -20.99136110 eV + + energy without entropy = -20.99136110 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4977: real time 0.5015 + HAMIL1: cpu time 2.9942: real time 3.0150 + LRDIAG: cpu time 1.6989: real time 1.7102 + LRDIIS: cpu time 6.7865: real time 6.8307 + LRDIAG: cpu time 1.6815: real time 1.6927 + -------------------------------------------- + LOOP: cpu time 13.6593: real time 13.7510 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99136191 + --------------------------------------------------- + free energy TOTEN = -20.99136191 eV + + energy without entropy = -20.99136191 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.5000: real time 0.5038 + HAMIL1: cpu time 2.8065: real time 2.8258 + LRDIAG: cpu time 1.7045: real time 1.7159 + LRDIIS: cpu time 7.5359: real time 7.5836 + LRDIAG: cpu time 1.6661: real time 1.6770 + -------------------------------------------- + LOOP: cpu time 14.2275: real time 14.3211 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99136201 + --------------------------------------------------- + free energy TOTEN = -20.99136201 eV + + energy without entropy = -20.99136201 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4982: real time 0.5019 + HAMIL1: cpu time 2.6624: real time 2.6810 + LRDIAG: cpu time 1.5913: real time 1.6013 + LRDIIS: cpu time 6.7789: real time 6.8216 + LRDIAG: cpu time 1.6184: real time 1.6289 + -------------------------------------------- + LOOP: cpu time 13.1724: real time 13.2587 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99136203 + --------------------------------------------------- + free energy TOTEN = -20.99136203 eV + + energy without entropy = -20.99136203 + + +----------------------------------------- Iteration 2( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.5000: real time 0.5039 + HAMIL1: cpu time 2.9778: real time 2.9988 + LRDIAG: cpu time 1.6895: real time 1.7007 + LRDIIS: cpu time 8.0815: real time 8.1339 + LRDIAG: cpu time 1.6856: real time 1.6968 + -------------------------------------------- + LOOP: cpu time 14.9350: real time 15.0349 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.99136202 + --------------------------------------------------- + free energy TOTEN = -20.99136202 eV + + energy without entropy = -20.99136202 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : -0.000 41.983 -0.000 + dielectric tensor component 2 : -0.000 7.111 -0.000 + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field (no local field effect), progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.4992: real time 0.5029 + HAMIL1: cpu time 2.7906: real time 2.8103 + LRDIAG: cpu time 1.7086: real time 1.7207 + LRDIIS: cpu time 5.4941: real time 5.5308 + LRDIAG: cpu time 1.6960: real time 1.7078 + -------------------------------------------- + LOOP: cpu time 12.2195: real time 12.3047 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.45015319 + --------------------------------------------------- + free energy TOTEN = -16.45015319 eV + + energy without entropy = -16.45015319 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.5015: real time 0.5055 + HAMIL1: cpu time 2.9758: real time 2.9978 + LRDIAG: cpu time 1.6957: real time 1.7075 + LRDIIS: cpu time 4.7879: real time 4.8201 + LRDIAG: cpu time 1.7295: real time 1.7410 + -------------------------------------------- + LOOP: cpu time 11.7050: real time 11.7871 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.40432857 + --------------------------------------------------- + free energy TOTEN = -19.40432857 eV + + energy without entropy = -19.40432857 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.4996: real time 0.5036 + HAMIL1: cpu time 2.9335: real time 2.9649 + LRDIAG: cpu time 1.6437: real time 1.6550 + LRDIIS: cpu time 4.6668: real time 4.6983 + LRDIAG: cpu time 1.6665: real time 1.6775 + -------------------------------------------- + LOOP: cpu time 11.4291: real time 11.5187 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.58362527 + --------------------------------------------------- + free energy TOTEN = -19.58362527 eV + + energy without entropy = -19.58362527 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4986: real time 0.5024 + HAMIL1: cpu time 2.9717: real time 2.9923 + LRDIAG: cpu time 1.6947: real time 1.7064 + LRDIIS: cpu time 5.5553: real time 5.5927 + LRDIAG: cpu time 1.6456: real time 1.6568 + -------------------------------------------- + LOOP: cpu time 12.3919: real time 12.4773 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59344039 + --------------------------------------------------- + free energy TOTEN = -19.59344039 eV + + energy without entropy = -19.59344039 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.4935: real time 0.4974 + HAMIL1: cpu time 2.9617: real time 2.9831 + LRDIAG: cpu time 1.7090: real time 1.7202 + LRDIIS: cpu time 5.6430: real time 5.6799 + LRDIAG: cpu time 1.5755: real time 1.5855 + -------------------------------------------- + LOOP: cpu time 12.4026: real time 12.4867 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59447891 + --------------------------------------------------- + free energy TOTEN = -19.59447891 eV + + energy without entropy = -19.59447891 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.5004: real time 0.5043 + HAMIL1: cpu time 2.9748: real time 2.9961 + LRDIAG: cpu time 1.6914: real time 1.7023 + LRDIIS: cpu time 5.6370: real time 5.6733 + LRDIAG: cpu time 1.6482: real time 1.6589 + -------------------------------------------- + LOOP: cpu time 12.4881: real time 12.5717 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59454020 + --------------------------------------------------- + free energy TOTEN = -19.59454020 eV + + energy without entropy = -19.59454020 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4992: real time 0.5031 + HAMIL1: cpu time 2.9890: real time 3.0096 + LRDIAG: cpu time 1.6975: real time 1.7086 + LRDIIS: cpu time 5.8737: real time 5.9122 + LRDIAG: cpu time 1.6531: real time 1.6639 + -------------------------------------------- + LOOP: cpu time 12.7448: real time 12.8303 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59454358 + --------------------------------------------------- + free energy TOTEN = -19.59454358 eV + + energy without entropy = -19.59454358 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.5009: real time 0.5047 + HAMIL1: cpu time 2.8033: real time 2.8227 + LRDIAG: cpu time 1.6872: real time 1.6983 + LRDIIS: cpu time 6.4842: real time 6.5260 + LRDIAG: cpu time 1.6840: real time 1.6952 + -------------------------------------------- + LOOP: cpu time 13.1606: real time 13.2490 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59454392 + --------------------------------------------------- + free energy TOTEN = -19.59454392 eV + + energy without entropy = -19.59454392 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4988: real time 0.5028 + HAMIL1: cpu time 2.9726: real time 2.9932 + LRDIAG: cpu time 1.6354: real time 1.7340 + LRDIIS: cpu time 7.0741: real time 7.1190 + LRDIAG: cpu time 1.6557: real time 1.6666 + -------------------------------------------- + LOOP: cpu time 13.8671: real time 14.0470 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59454396 + --------------------------------------------------- + free energy TOTEN = -19.59454396 eV + + energy without entropy = -19.59454396 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4933: real time 0.4971 + HAMIL1: cpu time 2.9852: real time 3.0062 + LRDIAG: cpu time 1.7015: real time 1.7128 + LRDIIS: cpu time 7.2755: real time 7.3232 + LRDIAG: cpu time 1.6744: real time 1.6857 + -------------------------------------------- + LOOP: cpu time 14.1366: real time 14.2321 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59454398 + --------------------------------------------------- + free energy TOTEN = -19.59454398 eV + + energy without entropy = -19.59454398 + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4999: real time 0.5035 + HAMIL1: cpu time 2.9830: real time 3.0035 + LRDIAG: cpu time 1.6840: real time 1.6953 + LRDIIS: cpu time 7.7721: real time 7.8214 + LRDIAG: cpu time 1.6549: real time 1.6657 + -------------------------------------------- + LOOP: cpu time 14.6300: real time 14.7258 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.59454398 + --------------------------------------------------- + free energy TOTEN = -19.59454398 eV + + energy without entropy = -19.59454398 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 39.189 + dielectric tensor component 3 : -0.000 -0.000 6.704 + + +-------------------------------------------------------------------------------------------------------- + + + + + HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) + ------------------------------------------------------ + 7.111056 -0.000005 -0.000006 + -0.000000 7.111032 -0.000007 + 0.000002 -0.000001 6.704402 + ------------------------------------------------------ + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 1 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.4945: real time 0.4982 + HAMIL1: cpu time 2.9760: real time 2.9969 + LRDIAG: cpu time 1.6740: real time 1.6848 + LRDIIS: cpu time 5.2842: real time 5.3197 + LRDIAG: cpu time 1.7294: real time 1.7413 + -------------------------------------------- + LOOP: cpu time 12.1768: real time 12.2614 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.75091971 + --------------------------------------------------- + free energy TOTEN = -16.75091971 eV + + energy without entropy = -16.75091971 + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.4938: real time 0.4975 + HAMIL1: cpu time 2.9968: real time 3.0175 + LRDIAG: cpu time 1.7020: real time 1.7131 + LRDIIS: cpu time 4.6664: real time 4.6977 + LRDIAG: cpu time 1.7310: real time 1.7427 + MIXING: cpu time 0.0137: real time 0.0138 + -------------------------------------------- + LOOP: cpu time 12.2054: real time 12.2888 + + Broyden mixing: + rms(total) = 0.63225E+00 rms(broyden)= 0.63105E+00 + rms(prec ) = 0.72312E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.48732344 + --------------------------------------------------- + free energy TOTEN = -20.48732344 eV + + energy without entropy = -20.48732344 + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.5011: real time 0.5046 + HAMIL1: cpu time 2.9828: real time 3.0026 + LRDIAG: cpu time 1.7249: real time 1.7362 + LRDIIS: cpu time 4.3192: real time 4.3485 + LRDIAG: cpu time 1.6134: real time 1.6240 + MIXING: cpu time 0.0173: real time 0.0175 + -------------------------------------------- + LOOP: cpu time 11.7398: real time 11.8190 + + Broyden mixing: + rms(total) = 0.35831E+00 rms(broyden)= 0.35820E+00 + rms(prec ) = 0.40951E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0818 + 2.0818 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26010667 + -V(xc)+E(xc) XCENC = 0.33100908 + PAW double counting = 0.23470708 -0.26214289 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.39894871 + --------------------------------------------------- + free energy TOTEN = -20.35548210 eV + + energy without entropy = -20.35548210 + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4027: real time 0.4054 + HAMIL1: cpu time 2.2597: real time 2.2761 + LRDIAG: cpu time 1.6215: real time 1.6320 + LRDIIS: cpu time 6.1830: real time 6.2221 + LRDIAG: cpu time 1.6859: real time 1.6968 + MIXING: cpu time 0.0144: real time 0.0145 + -------------------------------------------- + LOOP: cpu time 12.7804: real time 12.8651 + + Broyden mixing: + rms(total) = 0.82142E-01 rms(broyden)= 0.82119E-01 + rms(prec ) = 0.90603E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9130 + 1.4722 2.3537 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.20311158 + -V(xc)+E(xc) XCENC = 1.65978673 + PAW double counting = 0.86808549 -0.91840257 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.02470318 + --------------------------------------------------- + free energy TOTEN = -19.61834511 eV + + energy without entropy = -19.61834511 + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.5025: real time 0.5063 + HAMIL1: cpu time 2.9911: real time 3.0108 + LRDIAG: cpu time 1.7074: real time 1.7183 + LRDIIS: cpu time 7.0068: real time 7.0525 + LRDIAG: cpu time 1.6798: real time 1.6907 + MIXING: cpu time 0.0149: real time 0.0151 + -------------------------------------------- + LOOP: cpu time 14.5158: real time 14.6119 + + Broyden mixing: + rms(total) = 0.27192E-01 rms(broyden)= 0.27182E-01 + rms(prec ) = 0.29450E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8118 + 2.7141 1.1229 1.5985 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.38038689 + -V(xc)+E(xc) XCENC = 2.00804607 + PAW double counting = 0.99520773 -1.03793943 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.08072417 + --------------------------------------------------- + free energy TOTEN = -19.49579669 eV + + energy without entropy = -19.49579669 + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.4993: real time 0.5032 + HAMIL1: cpu time 3.0082: real time 3.0288 + LRDIAG: cpu time 1.7100: real time 1.7211 + LRDIIS: cpu time 6.5712: real time 6.6129 + LRDIAG: cpu time 1.6743: real time 1.6853 + MIXING: cpu time 0.0149: real time 0.0151 + -------------------------------------------- + LOOP: cpu time 14.0896: real time 14.1827 + + Broyden mixing: + rms(total) = 0.89249E-02 rms(broyden)= 0.89218E-02 + rms(prec ) = 0.99999E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7503 + 2.7042 2.0542 0.9112 1.3314 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43900523 + -V(xc)+E(xc) XCENC = 2.13915760 + PAW double counting = 1.05962804 -1.10140920 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09882162 + --------------------------------------------------- + free energy TOTEN = -19.44045041 eV + + energy without entropy = -19.44045041 + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.4948: real time 0.4984 + HAMIL1: cpu time 2.9918: real time 3.0115 + LRDIAG: cpu time 1.7236: real time 1.7341 + LRDIIS: cpu time 6.9312: real time 6.9748 + LRDIAG: cpu time 1.6875: real time 1.6982 + MIXING: cpu time 0.0174: real time 0.0176 + -------------------------------------------- + LOOP: cpu time 14.4471: real time 14.5396 + + Broyden mixing: + rms(total) = 0.25333E-02 rms(broyden)= 0.25322E-02 + rms(prec ) = 0.27372E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5756 + 2.6162 2.2073 1.3662 0.9749 0.7133 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42784729 + -V(xc)+E(xc) XCENC = 2.14152498 + PAW double counting = 1.06466493 -1.10591690 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11431800 + --------------------------------------------------- + free energy TOTEN = -19.44189227 eV + + energy without entropy = -19.44189227 + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4973: real time 0.5009 + HAMIL1: cpu time 2.9891: real time 3.0090 + LRDIAG: cpu time 1.7011: real time 1.7118 + LRDIIS: cpu time 7.8049: real time 7.8528 + LRDIAG: cpu time 1.6712: real time 1.6815 + MIXING: cpu time 0.0156: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 15.2844: real time 15.3814 + + Broyden mixing: + rms(total) = 0.12875E-02 rms(broyden)= 0.12873E-02 + rms(prec ) = 0.14241E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6731 + 2.5806 2.4247 2.0299 1.3170 0.9933 0.6930 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42547868 + -V(xc)+E(xc) XCENC = 2.13940737 + PAW double counting = 1.06396301 -1.10524177 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11599953 + --------------------------------------------------- + free energy TOTEN = -19.44334959 eV + + energy without entropy = -19.44334959 + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.4986: real time 0.5022 + HAMIL1: cpu time 2.9775: real time 2.9972 + LRDIAG: cpu time 1.7115: real time 1.7220 + LRDIIS: cpu time 7.9559: real time 8.0052 + LRDIAG: cpu time 1.6806: real time 1.6911 + MIXING: cpu time 0.0153: real time 0.0154 + -------------------------------------------- + LOOP: cpu time 15.4333: real time 15.5317 + + Broyden mixing: + rms(total) = 0.41033E-03 rms(broyden)= 0.41017E-03 + rms(prec ) = 0.48836E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5978 + 2.7966 2.4936 2.0913 1.3354 0.9728 0.7475 0.7475 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42675469 + -V(xc)+E(xc) XCENC = 2.14302094 + PAW double counting = 1.06518230 -1.10656446 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11696876 + --------------------------------------------------- + free energy TOTEN = -19.44208467 eV + + energy without entropy = -19.44208467 + + +----------------------------------------- Iteration 1( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.5015: real time 0.5052 + HAMIL1: cpu time 2.9946: real time 3.0142 + LRDIAG: cpu time 1.6425: real time 1.6530 + LRDIIS: cpu time 8.8306: real time 8.8850 + LRDIAG: cpu time 1.6690: real time 1.6793 + MIXING: cpu time 0.0180: real time 0.0182 + -------------------------------------------- + LOOP: cpu time 16.2736: real time 16.3767 + + Broyden mixing: + rms(total) = 0.17329E-03 rms(broyden)= 0.17326E-03 + rms(prec ) = 0.19519E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5168 + 2.8270 2.4140 2.0507 1.3457 0.9688 0.7785 0.8748 0.8748 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42718506 + -V(xc)+E(xc) XCENC = 2.14436265 + PAW double counting = 1.06575856 -1.10715021 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11738378 + --------------------------------------------------- + free energy TOTEN = -19.44159784 eV + + energy without entropy = -19.44159784 + + +----------------------------------------- Iteration 1( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.5044: real time 0.5080 + HAMIL1: cpu time 2.6733: real time 2.6902 + LRDIAG: cpu time 1.5969: real time 1.6063 + LRDIIS: cpu time 7.9530: real time 8.0000 + LRDIAG: cpu time 1.6680: real time 1.6784 + MIXING: cpu time 0.0171: real time 0.0173 + -------------------------------------------- + LOOP: cpu time 15.0211: real time 15.1129 + + Broyden mixing: + rms(total) = 0.81015E-04 rms(broyden)= 0.80981E-04 + rms(prec ) = 0.86207E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4948 + 2.8257 2.3501 1.8835 1.7814 1.3025 1.0025 0.8046 0.8046 0.6980 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42725573 + -V(xc)+E(xc) XCENC = 2.14459615 + PAW double counting = 1.06589436 -1.10727690 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11747219 + --------------------------------------------------- + free energy TOTEN = -19.44151431 eV + + energy without entropy = -19.44151431 + + +----------------------------------------- Iteration 1( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.4980: real time 0.5015 + HAMIL1: cpu time 2.9785: real time 2.9985 + LRDIAG: cpu time 1.6747: real time 1.6853 + LRDIIS: cpu time 9.3870: real time 9.4470 + LRDIAG: cpu time 1.6733: real time 1.6844 + MIXING: cpu time 0.0174: real time 0.0176 + -------------------------------------------- + LOOP: cpu time 16.8298: real time 16.9399 + + Broyden mixing: + rms(total) = 0.39524E-04 rms(broyden)= 0.39516E-04 + rms(prec ) = 0.42792E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5191 + 2.8236 2.5577 2.2602 1.8367 1.3801 1.0403 0.8811 0.8811 0.8491 0.6812 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42728792 + -V(xc)+E(xc) XCENC = 2.14470904 + PAW double counting = 1.06596081 -1.10734083 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11748921 + --------------------------------------------------- + free energy TOTEN = -19.44144812 eV + + energy without entropy = -19.44144812 + + +----------------------------------------- Iteration 1( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4791: real time 0.4825 + HAMIL1: cpu time 2.9192: real time 2.9384 + LRDIAG: cpu time 1.6920: real time 1.7032 + LRDIIS: cpu time 9.1193: real time 9.1788 + LRDIAG: cpu time 1.6456: real time 1.6567 + MIXING: cpu time 0.0198: real time 0.0200 + -------------------------------------------- + LOOP: cpu time 16.5081: real time 16.6173 + + Broyden mixing: + rms(total) = 0.20286E-04 rms(broyden)= 0.20278E-04 + rms(prec ) = 0.23895E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4783 + 2.8782 2.5503 2.2655 2.0085 1.3417 1.0605 0.9667 0.9180 0.9180 0.7442 + 0.6094 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731083 + -V(xc)+E(xc) XCENC = 2.14476670 + PAW double counting = 1.06599246 -1.10737729 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11748202 + --------------------------------------------------- + free energy TOTEN = -19.44141099 eV + + energy without entropy = -19.44141099 + + +----------------------------------------- Iteration 1( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.5024: real time 0.5062 + HAMIL1: cpu time 2.9855: real time 3.0061 + LRDIAG: cpu time 1.6896: real time 1.7005 + LRDIIS: cpu time 9.6622: real time 9.7248 + LRDIAG: cpu time 1.5937: real time 1.6042 + MIXING: cpu time 0.0189: real time 0.0190 + -------------------------------------------- + LOOP: cpu time 17.0575: real time 17.1704 + + Broyden mixing: + rms(total) = 0.55570E-05 rms(broyden)= 0.55428E-05 + rms(prec ) = 0.65752E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4175 + 2.8812 2.5776 2.2742 2.0105 1.3362 1.1297 0.9344 0.9344 0.9503 0.7657 + 0.6906 0.5246 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731379 + -V(xc)+E(xc) XCENC = 2.14479011 + PAW double counting = 1.06600263 -1.10738658 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11750720 + --------------------------------------------------- + free energy TOTEN = -19.44141482 eV + + energy without entropy = -19.44141482 + + +----------------------------------------- Iteration 1( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4981: real time 0.5019 + HAMIL1: cpu time 2.9895: real time 3.0099 + LRDIAG: cpu time 1.7010: real time 1.7122 + LRDIIS: cpu time 9.6272: real time 9.6888 + LRDIAG: cpu time 1.6544: real time 1.6651 + MIXING: cpu time 0.0197: real time 0.0198 + -------------------------------------------- + LOOP: cpu time 17.1159: real time 17.2286 + + Broyden mixing: + rms(total) = 0.43790E-05 rms(broyden)= 0.43766E-05 + rms(prec ) = 0.49802E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3685 + 2.8849 2.5831 2.2800 2.0122 1.3302 1.3302 0.9719 0.9719 0.8605 0.8605 + 0.7265 0.6249 0.3533 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731456 + -V(xc)+E(xc) XCENC = 2.14479163 + PAW double counting = 1.06600237 -1.10738652 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11753181 + --------------------------------------------------- + free energy TOTEN = -19.44143889 eV + + energy without entropy = -19.44143889 + + +----------------------------------------- Iteration 1( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4995: real time 0.5032 + HAMIL1: cpu time 2.9815: real time 3.0019 + LRDIAG: cpu time 1.7030: real time 1.7144 + LRDIIS: cpu time 9.7015: real time 9.7664 + LRDIAG: cpu time 1.6571: real time 1.6681 + MIXING: cpu time 0.0198: real time 0.0200 + -------------------------------------------- + LOOP: cpu time 17.1756: real time 17.2920 + + Broyden mixing: + rms(total) = 0.43047E-05 rms(broyden)= 0.43026E-05 + rms(prec ) = 0.47278E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3222 + 2.8791 2.6323 2.2840 2.0322 1.4840 1.3993 0.9835 0.9835 0.8117 0.8117 + 0.6596 0.6452 0.6452 0.2588 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731506 + -V(xc)+E(xc) XCENC = 2.14479280 + PAW double counting = 1.06600141 -1.10738549 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11750705 + --------------------------------------------------- + free energy TOTEN = -19.44141339 eV + + energy without entropy = -19.44141339 + + +----------------------------------------- Iteration 1( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.5020: real time 0.5058 + HAMIL1: cpu time 2.9833: real time 3.0037 + LRDIAG: cpu time 1.6953: real time 1.7064 + LRDIIS: cpu time 9.7802: real time 9.8442 + LRDIAG: cpu time 1.6540: real time 1.6650 + MIXING: cpu time 0.0215: real time 0.0216 + -------------------------------------------- + LOOP: cpu time 17.2483: real time 17.3635 + + Broyden mixing: + rms(total) = 0.31445E-05 rms(broyden)= 0.31420E-05 + rms(prec ) = 0.34418E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2958 + 2.8955 2.6426 2.2795 2.0508 1.8029 1.3523 0.9812 0.9812 0.8141 0.8141 + 0.7297 0.6951 0.6951 0.5009 0.2019 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731523 + -V(xc)+E(xc) XCENC = 2.14479326 + PAW double counting = 1.06600053 -1.10738491 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11750527 + --------------------------------------------------- + free energy TOTEN = -19.44141163 eV + + energy without entropy = -19.44141163 + + +----------------------------------------- Iteration 1( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.5003: real time 0.5042 + HAMIL1: cpu time 2.9873: real time 3.0090 + LRDIAG: cpu time 1.6914: real time 1.7018 + LRDIIS: cpu time 9.9256: real time 9.9888 + LRDIAG: cpu time 1.6517: real time 1.6621 + MIXING: cpu time 0.0216: real time 0.0218 + -------------------------------------------- + LOOP: cpu time 17.3985: real time 17.5126 + + Broyden mixing: + rms(total) = 0.23065E-05 rms(broyden)= 0.23044E-05 + rms(prec ) = 0.26012E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2556 + 2.9137 2.5867 2.2542 2.2542 1.8242 1.3665 1.0301 0.8304 0.8304 0.9123 + 0.7973 0.7973 0.6335 0.4354 0.4354 0.1886 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731606 + -V(xc)+E(xc) XCENC = 2.14479482 + PAW double counting = 1.06599992 -1.10738436 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11750750 + --------------------------------------------------- + free energy TOTEN = -19.44141318 eV + + energy without entropy = -19.44141318 + + +----------------------------------------- Iteration 1( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4970: real time 0.5006 + HAMIL1: cpu time 2.9882: real time 3.0084 + LRDIAG: cpu time 1.6966: real time 1.7074 + LRDIIS: cpu time 10.1187: real time 10.1842 + LRDIAG: cpu time 1.6606: real time 1.6714 + MIXING: cpu time 0.0233: real time 0.0236 + -------------------------------------------- + LOOP: cpu time 17.6010: real time 17.7166 + + Broyden mixing: + rms(total) = 0.27307E-05 rms(broyden)= 0.27288E-05 + rms(prec ) = 0.30209E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2183 + 2.9186 2.6027 2.3071 2.3071 1.9012 1.3562 1.0434 0.8627 0.8627 0.8770 + 0.8770 0.7103 0.7103 0.4403 0.3801 0.3801 0.1744 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731604 + -V(xc)+E(xc) XCENC = 2.14479533 + PAW double counting = 1.06600061 -1.10738486 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11752077 + --------------------------------------------------- + free energy TOTEN = -19.44142573 eV + + energy without entropy = -19.44142573 + + +----------------------------------------- Iteration 1( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4996: real time 0.5034 + HAMIL1: cpu time 2.8290: real time 2.8485 + LRDIAG: cpu time 1.6955: real time 1.7066 + LRDIIS: cpu time 10.2414: real time 10.3066 + LRDIAG: cpu time 1.6508: real time 1.6615 + MIXING: cpu time 0.0225: real time 0.0227 + -------------------------------------------- + LOOP: cpu time 17.5629: real time 17.6778 + + Broyden mixing: + rms(total) = 0.20041E-05 rms(broyden)= 0.20017E-05 + rms(prec ) = 0.22807E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1672 + 2.9223 2.5553 2.3322 2.3322 1.8994 1.3502 1.0727 0.8673 0.8673 0.8830 + 0.8830 0.7197 0.6864 0.4395 0.4183 0.4183 0.2103 0.1525 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731611 + -V(xc)+E(xc) XCENC = 2.14479531 + PAW double counting = 1.06599983 -1.10738407 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11753348 + --------------------------------------------------- + free energy TOTEN = -19.44143852 eV + + energy without entropy = -19.44143852 + + +----------------------------------------- Iteration 1( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.4988: real time 0.5023 + HAMIL1: cpu time 2.9878: real time 3.0081 + LRDIAG: cpu time 1.7137: real time 1.7251 + LRDIIS: cpu time 10.0496: real time 10.1141 + LRDIAG: cpu time 1.6676: real time 1.6786 + MIXING: cpu time 0.0242: real time 0.0244 + -------------------------------------------- + LOOP: cpu time 17.5572: real time 17.6726 + + Broyden mixing: + rms(total) = 0.25743E-05 rms(broyden)= 0.25723E-05 + rms(prec ) = 0.28752E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1166 + 2.9214 2.6296 2.3032 2.3032 1.9246 1.3460 1.0483 0.8713 0.8713 0.8862 + 0.8862 0.6984 0.6984 0.4447 0.4103 0.4103 0.2600 0.1903 0.1107 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731619 + -V(xc)+E(xc) XCENC = 2.14479541 + PAW double counting = 1.06600034 -1.10738464 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11750728 + --------------------------------------------------- + free energy TOTEN = -19.44141235 eV + + energy without entropy = -19.44141235 + + +----------------------------------------- Iteration 1( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.4981: real time 0.5018 + HAMIL1: cpu time 2.9884: real time 3.0086 + LRDIAG: cpu time 1.7038: real time 1.7152 + LRDIIS: cpu time 10.3935: real time 10.4599 + LRDIAG: cpu time 1.6625: real time 1.6733 + MIXING: cpu time 0.0277: real time 0.0279 + -------------------------------------------- + LOOP: cpu time 17.8999: real time 18.0171 + + Broyden mixing: + rms(total) = 0.24372E-05 rms(broyden)= 0.24356E-05 + rms(prec ) = 0.26306E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0741 + 2.9273 2.5485 2.3504 2.3504 1.9130 1.3482 1.0757 0.8743 0.8743 0.8929 + 0.8929 0.6932 0.6932 0.4670 0.4670 0.4323 0.0838 0.2110 0.2110 0.1770 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731614 + -V(xc)+E(xc) XCENC = 2.14479525 + PAW double counting = 1.06599932 -1.10738364 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11750891 + --------------------------------------------------- + free energy TOTEN = -19.44141413 eV + + energy without entropy = -19.44141413 + + +----------------------------------------- Iteration 1( 23) --------------------------------------- + + + POT+DIJ: cpu time 0.5024: real time 0.5059 + HAMIL1: cpu time 3.0097: real time 3.0306 + LRDIAG: cpu time 1.6861: real time 1.6969 + LRDIIS: cpu time 10.3310: real time 10.3985 + LRDIAG: cpu time 1.6691: real time 1.6803 + MIXING: cpu time 0.0239: real time 0.0241 + -------------------------------------------- + LOOP: cpu time 17.8442: real time 17.9633 + + Broyden mixing: + rms(total) = 0.19908E-05 rms(broyden)= 0.19890E-05 + rms(prec ) = 0.22285E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0332 + 2.9248 2.5696 2.3867 2.3009 1.9204 1.3459 1.0730 0.8763 0.8763 0.8831 + 0.8831 0.6907 0.6907 0.4846 0.4846 0.3918 0.2811 0.0739 0.1856 0.1856 + 0.1884 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731616 + -V(xc)+E(xc) XCENC = 2.14479538 + PAW double counting = 1.06599992 -1.10738421 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11750927 + --------------------------------------------------- + free energy TOTEN = -19.44141435 eV + + energy without entropy = -19.44141435 + + +----------------------------------------- Iteration 1( 24) --------------------------------------- + + + POT+DIJ: cpu time 0.4981: real time 0.5020 + HAMIL1: cpu time 2.9744: real time 2.9963 + LRDIAG: cpu time 1.7009: real time 1.7130 + LRDIIS: cpu time 10.5821: real time 10.6570 + LRDIAG: cpu time 1.6489: real time 1.6594 + MIXING: cpu time 0.0205: real time 0.0206 + -------------------------------------------- + LOOP: cpu time 18.0671: real time 18.1954 + + Broyden mixing: + rms(total) = 0.20150E-05 rms(broyden)= 0.20128E-05 + rms(prec ) = 0.22532E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9960 + 2.9279 2.5062 2.4667 2.3011 1.9122 1.3537 1.0797 0.8776 0.8776 0.8786 + 0.8786 0.6927 0.6927 0.5046 0.5046 0.4236 0.2602 0.2602 0.0664 0.1365 + 0.1365 0.1735 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731613 + -V(xc)+E(xc) XCENC = 2.14479526 + PAW double counting = 1.06599964 -1.10738384 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11751956 + --------------------------------------------------- + free energy TOTEN = -19.44142462 eV + + energy without entropy = -19.44142462 + + +----------------------------------------- Iteration 1( 25) --------------------------------------- + + + POT+DIJ: cpu time 0.4296: real time 0.4323 + HAMIL1: cpu time 2.9972: real time 3.0179 + LRDIAG: cpu time 1.6909: real time 1.7020 + LRDIIS: cpu time 10.6223: real time 10.6930 + LRDIAG: cpu time 1.6668: real time 1.6779 + MIXING: cpu time 0.0272: real time 0.0274 + -------------------------------------------- + LOOP: cpu time 18.0656: real time 18.1868 + + Broyden mixing: + rms(total) = 0.19822E-05 rms(broyden)= 0.19806E-05 + rms(prec ) = 0.22419E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9653 + 2.9284 2.5075 2.5075 2.2895 1.9282 1.3456 1.0871 0.8821 0.8821 0.8850 + 0.8850 0.7011 0.7011 0.5327 0.5327 0.4215 0.2404 0.2404 0.0619 0.1836 + 0.1836 0.1537 0.1201 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731609 + -V(xc)+E(xc) XCENC = 2.14479526 + PAW double counting = 1.06600000 -1.10738424 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11754187 + --------------------------------------------------- + free energy TOTEN = -19.44144694 eV + + energy without entropy = -19.44144694 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 1 : 40.933 -0.000 -0.000 + dielectric tensor component 1 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-5.53659 -0.00002 0.00010 ( -0.63483 6.00000) + 9.48070 9.48070 2.80551 -5.53678 -0.00013 0.00006 ( -0.63484 6.00000) + ----------------------------------------------------------------------------------------- + total drift (improves with k-points): -0.00269 -0.00014 0.00016 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 2 + + +----------------------------------------- Iteration 2( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.4691: real time 0.4724 + HAMIL1: cpu time 2.6725: real time 2.6900 + LRDIAG: cpu time 1.5835: real time 1.5938 + LRDIIS: cpu time 3.8792: real time 3.9066 + LRDIAG: cpu time 1.3960: real time 1.4051 + -------------------------------------------- + LOOP: cpu time 10.0183: real time 10.0871 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.75088431 + --------------------------------------------------- + free energy TOTEN = -16.75088431 eV + + energy without entropy = -16.75088431 + + +----------------------------------------- Iteration 2( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.3835: real time 0.3858 + HAMIL1: cpu time 2.1375: real time 2.1514 + LRDIAG: cpu time 1.3745: real time 1.3826 + LRDIIS: cpu time 3.3835: real time 3.4060 + LRDIAG: cpu time 1.5590: real time 1.5695 + MIXING: cpu time 0.0135: real time 0.0137 + -------------------------------------------- + LOOP: cpu time 9.4739: real time 9.5357 + + Broyden mixing: + rms(total) = 0.63256E+00 rms(broyden)= 0.63137E+00 + rms(prec ) = 0.72342E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.48682098 + --------------------------------------------------- + free energy TOTEN = -20.48682098 eV + + energy without entropy = -20.48682098 + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.5023: real time 0.5059 + HAMIL1: cpu time 2.9943: real time 3.0155 + LRDIAG: cpu time 1.7110: real time 1.7227 + LRDIIS: cpu time 5.2441: real time 5.2798 + LRDIAG: cpu time 1.6802: real time 1.6916 + MIXING: cpu time 0.0140: real time 0.0142 + -------------------------------------------- + LOOP: cpu time 12.7363: real time 12.8247 + + Broyden mixing: + rms(total) = 0.35839E+00 rms(broyden)= 0.35828E+00 + rms(prec ) = 0.40959E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0814 + 2.0814 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.26021082 + -V(xc)+E(xc) XCENC = 0.33124656 + PAW double counting = 0.23486015 -0.26232913 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.39955693 + --------------------------------------------------- + free energy TOTEN = -20.35599018 eV + + energy without entropy = -20.35599018 + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.4943: real time 0.4980 + HAMIL1: cpu time 3.0053: real time 3.0268 + LRDIAG: cpu time 1.6857: real time 1.6973 + LRDIIS: cpu time 6.1728: real time 6.2151 + LRDIAG: cpu time 1.6827: real time 1.6937 + MIXING: cpu time 0.0151: real time 0.0153 + -------------------------------------------- + LOOP: cpu time 13.6307: real time 13.7252 + + Broyden mixing: + rms(total) = 0.81969E-01 rms(broyden)= 0.81947E-01 + rms(prec ) = 0.90415E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9118 + 1.4708 2.3528 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.20320729 + -V(xc)+E(xc) XCENC = 1.66021575 + PAW double counting = 0.86863331 -0.91896481 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.02395952 + --------------------------------------------------- + free energy TOTEN = -19.61728256 eV + + energy without entropy = -19.61728256 + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.5017: real time 0.5054 + HAMIL1: cpu time 2.9834: real time 3.0048 + LRDIAG: cpu time 1.7126: real time 1.7240 + LRDIIS: cpu time 6.9441: real time 6.9900 + LRDIAG: cpu time 1.6736: real time 1.6849 + MIXING: cpu time 0.0158: real time 0.0160 + -------------------------------------------- + LOOP: cpu time 14.4409: real time 14.5392 + + Broyden mixing: + rms(total) = 0.27028E-01 rms(broyden)= 0.27018E-01 + rms(prec ) = 0.29267E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8184 + 2.7197 1.1353 1.6000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.38042999 + -V(xc)+E(xc) XCENC = 2.00814792 + PAW double counting = 0.99589005 -1.03862694 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.07963374 + --------------------------------------------------- + free energy TOTEN = -19.49465269 eV + + energy without entropy = -19.49465269 + + +----------------------------------------- Iteration 2( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.5025: real time 0.5065 + HAMIL1: cpu time 2.9807: real time 3.0010 + LRDIAG: cpu time 1.7142: real time 1.7256 + LRDIIS: cpu time 6.6743: real time 6.7191 + LRDIAG: cpu time 1.6906: real time 1.7018 + MIXING: cpu time 0.0153: real time 0.0155 + -------------------------------------------- + LOOP: cpu time 14.1540: real time 14.2504 + + Broyden mixing: + rms(total) = 0.86415E-02 rms(broyden)= 0.86381E-02 + rms(prec ) = 0.96877E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7687 + 2.6822 2.1155 0.9372 1.3397 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.43963100 + -V(xc)+E(xc) XCENC = 2.14062796 + PAW double counting = 1.06060551 -1.10237906 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.09797436 + --------------------------------------------------- + free energy TOTEN = -19.43875095 eV + + energy without entropy = -19.43875095 + + +----------------------------------------- Iteration 2( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.5026: real time 0.5065 + HAMIL1: cpu time 2.9696: real time 2.9900 + LRDIAG: cpu time 1.7110: real time 1.7226 + LRDIIS: cpu time 6.8378: real time 6.8835 + LRDIAG: cpu time 1.6713: real time 1.6822 + MIXING: cpu time 0.0169: real time 0.0171 + -------------------------------------------- + LOOP: cpu time 14.3246: real time 14.4218 + + Broyden mixing: + rms(total) = 0.21525E-02 rms(broyden)= 0.21513E-02 + rms(prec ) = 0.23307E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5868 + 2.6185 2.2109 1.3698 0.9755 0.7591 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42670212 + -V(xc)+E(xc) XCENC = 2.14028221 + PAW double counting = 1.06426012 -1.10549562 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11395027 + --------------------------------------------------- + free energy TOTEN = -19.44160568 eV + + energy without entropy = -19.44160568 + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.4961: real time 0.4999 + HAMIL1: cpu time 2.9651: real time 2.9859 + LRDIAG: cpu time 1.6577: real time 1.6684 + LRDIIS: cpu time 7.8577: real time 7.9092 + LRDIAG: cpu time 1.6657: real time 1.6769 + MIXING: cpu time 0.0156: real time 0.0158 + -------------------------------------------- + LOOP: cpu time 15.2569: real time 15.3594 + + Broyden mixing: + rms(total) = 0.12465E-02 rms(broyden)= 0.12463E-02 + rms(prec ) = 0.13760E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6887 + 2.5395 2.5395 2.0610 1.3246 0.9830 0.6849 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42557103 + -V(xc)+E(xc) XCENC = 2.13963591 + PAW double counting = 1.06410682 -1.10538744 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11509235 + --------------------------------------------------- + free energy TOTEN = -19.44230810 eV + + energy without entropy = -19.44230810 + + +----------------------------------------- Iteration 2( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.5022: real time 0.5060 + HAMIL1: cpu time 2.9816: real time 3.0022 + LRDIAG: cpu time 1.6954: real time 1.7069 + LRDIIS: cpu time 7.7477: real time 7.9685 + LRDIAG: cpu time 1.6650: real time 1.6760 + MIXING: cpu time 0.0171: real time 0.0172 + -------------------------------------------- + LOOP: cpu time 15.2003: real time 15.4726 + + Broyden mixing: + rms(total) = 0.31538E-03 rms(broyden)= 0.31526E-03 + rms(prec ) = 0.36932E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6042 + 2.8018 2.4947 2.0941 1.3390 0.9674 0.7661 0.7661 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42669219 + -V(xc)+E(xc) XCENC = 2.14296605 + PAW double counting = 1.06513721 -1.10652781 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11604728 + --------------------------------------------------- + free energy TOTEN = -19.44116401 eV + + energy without entropy = -19.44116401 + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.4946: real time 0.4983 + HAMIL1: cpu time 2.8077: real time 2.8271 + LRDIAG: cpu time 1.7067: real time 1.7178 + LRDIIS: cpu time 9.1672: real time 9.2285 + LRDIAG: cpu time 1.6362: real time 1.6471 + MIXING: cpu time 0.0170: real time 0.0172 + -------------------------------------------- + LOOP: cpu time 16.4761: real time 16.5876 + + Broyden mixing: + rms(total) = 0.14088E-03 rms(broyden)= 0.14085E-03 + rms(prec ) = 0.15789E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5438 + 2.8249 2.3916 1.9983 1.3670 1.0682 1.0682 0.8637 0.7682 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42718931 + -V(xc)+E(xc) XCENC = 2.14438672 + PAW double counting = 1.06576591 -1.10715795 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11643170 + --------------------------------------------------- + free energy TOTEN = -19.44062633 eV + + energy without entropy = -19.44062633 + + +----------------------------------------- Iteration 2( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.4999: real time 0.5035 + HAMIL1: cpu time 2.9755: real time 2.9960 + LRDIAG: cpu time 1.7150: real time 1.7266 + LRDIIS: cpu time 8.7297: real time 8.7874 + LRDIAG: cpu time 1.5985: real time 1.6092 + MIXING: cpu time 0.0172: real time 0.0173 + -------------------------------------------- + LOOP: cpu time 16.1437: real time 16.2524 + + Broyden mixing: + rms(total) = 0.62069E-04 rms(broyden)= 0.62037E-04 + rms(prec ) = 0.66834E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5304 + 2.8366 2.3241 1.9542 1.9542 1.3212 0.9900 0.8439 0.8439 0.7053 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42725459 + -V(xc)+E(xc) XCENC = 2.14462772 + PAW double counting = 1.06592212 -1.10730280 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11653670 + --------------------------------------------------- + free energy TOTEN = -19.44054427 eV + + energy without entropy = -19.44054427 + + +----------------------------------------- Iteration 2( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.5000: real time 0.5038 + HAMIL1: cpu time 2.9818: real time 3.0026 + LRDIAG: cpu time 1.7143: real time 1.7259 + LRDIIS: cpu time 9.6107: real time 9.6757 + LRDIAG: cpu time 1.6613: real time 1.6722 + MIXING: cpu time 0.0185: real time 0.0186 + -------------------------------------------- + LOOP: cpu time 17.0799: real time 17.1965 + + Broyden mixing: + rms(total) = 0.29704E-04 rms(broyden)= 0.29700E-04 + rms(prec ) = 0.32452E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5300 + 2.8579 2.5672 2.3073 1.8538 1.3654 0.9877 0.9608 0.9608 0.7787 0.6601 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42729876 + -V(xc)+E(xc) XCENC = 2.14473764 + PAW double counting = 1.06597760 -1.10735869 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11653970 + --------------------------------------------------- + free energy TOTEN = -19.44048190 eV + + energy without entropy = -19.44048190 + + +----------------------------------------- Iteration 2( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.4982: real time 0.5021 + HAMIL1: cpu time 2.9878: real time 3.0083 + LRDIAG: cpu time 1.7057: real time 1.7168 + LRDIIS: cpu time 8.9723: real time 9.0319 + LRDIAG: cpu time 1.6522: real time 1.6631 + MIXING: cpu time 0.0210: real time 0.0212 + -------------------------------------------- + LOOP: cpu time 16.4728: real time 16.5836 + + Broyden mixing: + rms(total) = 0.12671E-04 rms(broyden)= 0.12661E-04 + rms(prec ) = 0.15182E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4835 + 2.8860 2.5548 2.2937 2.0088 1.3483 1.0434 0.9689 0.9435 0.9435 0.7283 + 0.5991 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731088 + -V(xc)+E(xc) XCENC = 2.14476990 + PAW double counting = 1.06599338 -1.10737850 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11655487 + --------------------------------------------------- + free energy TOTEN = -19.44048096 eV + + energy without entropy = -19.44048096 + + +----------------------------------------- Iteration 2( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.5005: real time 0.5042 + HAMIL1: cpu time 2.9865: real time 3.0074 + LRDIAG: cpu time 1.7009: real time 1.7127 + LRDIIS: cpu time 9.8186: real time 9.8826 + LRDIAG: cpu time 1.6630: real time 1.6740 + MIXING: cpu time 0.0196: real time 0.0198 + -------------------------------------------- + LOOP: cpu time 17.2917: real time 17.4079 + + Broyden mixing: + rms(total) = 0.42490E-05 rms(broyden)= 0.42407E-05 + rms(prec ) = 0.49758E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4194 + 2.8921 2.5720 2.2798 2.0290 1.3490 1.1134 0.9620 0.9740 0.9740 0.7285 + 0.6610 0.4982 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42730996 + -V(xc)+E(xc) XCENC = 2.14478206 + PAW double counting = 1.06599951 -1.10738375 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11658148 + --------------------------------------------------- + free energy TOTEN = -19.44049361 eV + + energy without entropy = -19.44049361 + + +----------------------------------------- Iteration 2( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.5031: real time 0.5070 + HAMIL1: cpu time 2.9894: real time 3.0101 + LRDIAG: cpu time 1.6898: real time 1.7012 + LRDIIS: cpu time 9.3444: real time 9.4066 + LRDIAG: cpu time 1.6770: real time 1.6880 + MIXING: cpu time 0.0202: real time 0.0204 + -------------------------------------------- + LOOP: cpu time 16.8217: real time 16.9355 + + Broyden mixing: + rms(total) = 0.35728E-05 rms(broyden)= 0.35710E-05 + rms(prec ) = 0.41011E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3594 + 2.8909 2.5887 2.2922 2.0206 1.3565 1.2303 0.9193 0.9193 0.9088 0.9088 + 0.7247 0.6051 0.3070 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42730983 + -V(xc)+E(xc) XCENC = 2.14478291 + PAW double counting = 1.06599971 -1.10738401 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11653950 + --------------------------------------------------- + free energy TOTEN = -19.44045073 eV + + energy without entropy = -19.44045073 + + +----------------------------------------- Iteration 2( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.4919: real time 0.4955 + HAMIL1: cpu time 2.9897: real time 3.0103 + LRDIAG: cpu time 1.7152: real time 1.7262 + LRDIIS: cpu time 10.1216: real time 10.1893 + LRDIAG: cpu time 1.6890: real time 1.7000 + MIXING: cpu time 0.0217: real time 0.0219 + -------------------------------------------- + LOOP: cpu time 17.6304: real time 17.7491 + + Broyden mixing: + rms(total) = 0.27151E-05 rms(broyden)= 0.27129E-05 + rms(prec ) = 0.30779E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3394 + 2.8907 2.6307 2.3022 2.0671 1.6005 1.3528 0.9735 0.9735 0.8788 0.8788 + 0.7088 0.6225 0.6225 0.2489 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731019 + -V(xc)+E(xc) XCENC = 2.14478323 + PAW double counting = 1.06599861 -1.10738294 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11652933 + --------------------------------------------------- + free energy TOTEN = -19.44044063 eV + + energy without entropy = -19.44044063 + + +----------------------------------------- Iteration 2( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.5010: real time 0.5048 + HAMIL1: cpu time 2.9935: real time 3.0137 + LRDIAG: cpu time 1.6047: real time 1.6152 + LRDIIS: cpu time 9.6705: real time 9.7337 + LRDIAG: cpu time 1.6662: real time 1.6770 + MIXING: cpu time 0.0234: real time 0.0236 + -------------------------------------------- + LOOP: cpu time 17.0767: real time 17.1900 + + Broyden mixing: + rms(total) = 0.25678E-05 rms(broyden)= 0.25660E-05 + rms(prec ) = 0.29120E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2996 + 2.8879 2.6720 2.3017 2.0713 1.7986 1.3429 0.9861 0.9861 0.8808 0.8808 + 0.7230 0.6353 0.6353 0.4855 0.2069 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731030 + -V(xc)+E(xc) XCENC = 2.14478384 + PAW double counting = 1.06599804 -1.10738236 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11656467 + --------------------------------------------------- + free energy TOTEN = -19.44047545 eV + + energy without entropy = -19.44047545 + + +----------------------------------------- Iteration 2( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.5002: real time 0.5040 + HAMIL1: cpu time 2.9868: real time 3.0074 + LRDIAG: cpu time 1.7191: real time 1.7306 + LRDIIS: cpu time 10.2568: real time 10.3251 + LRDIAG: cpu time 1.6041: real time 1.6142 + MIXING: cpu time 0.0226: real time 0.0228 + -------------------------------------------- + LOOP: cpu time 17.7143: real time 17.8334 + + Broyden mixing: + rms(total) = 0.19834E-05 rms(broyden)= 0.19813E-05 + rms(prec ) = 0.22133E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2481 + 2.8885 2.7013 2.3038 2.0889 1.8742 1.3457 1.0002 1.0002 0.8682 0.8682 + 0.7127 0.6425 0.6425 0.4206 0.4206 0.1922 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731064 + -V(xc)+E(xc) XCENC = 2.14478419 + PAW double counting = 1.06599768 -1.10738210 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11658579 + --------------------------------------------------- + free energy TOTEN = -19.44049666 eV + + energy without entropy = -19.44049666 + + +----------------------------------------- Iteration 2( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4951: real time 0.4988 + HAMIL1: cpu time 2.9784: real time 2.9987 + LRDIAG: cpu time 1.7161: real time 1.7276 + LRDIIS: cpu time 9.9341: real time 10.0008 + LRDIAG: cpu time 1.6630: real time 1.6739 + MIXING: cpu time 0.0234: real time 0.0236 + -------------------------------------------- + LOOP: cpu time 17.4329: real time 17.5509 + + Broyden mixing: + rms(total) = 0.27339E-05 rms(broyden)= 0.27323E-05 + rms(prec ) = 0.30187E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1987 + 2.9099 2.6150 2.2610 2.2610 1.8845 1.3529 0.9973 0.9973 0.8757 0.8757 + 0.7195 0.6450 0.6450 0.4181 0.4181 0.3330 0.1683 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731082 + -V(xc)+E(xc) XCENC = 2.14478450 + PAW double counting = 1.06599750 -1.10738202 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11654896 + --------------------------------------------------- + free energy TOTEN = -19.44045981 eV + + energy without entropy = -19.44045981 + + +----------------------------------------- Iteration 2( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.4968: real time 0.5006 + HAMIL1: cpu time 2.9875: real time 3.0085 + LRDIAG: cpu time 1.7043: real time 1.7156 + LRDIIS: cpu time 10.2207: real time 10.2893 + LRDIAG: cpu time 1.6757: real time 1.6869 + MIXING: cpu time 0.0243: real time 0.0245 + -------------------------------------------- + LOOP: cpu time 17.7052: real time 17.8258 + + Broyden mixing: + rms(total) = 0.23085E-05 rms(broyden)= 0.23070E-05 + rms(prec ) = 0.24692E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1462 + 2.9201 2.5550 2.3038 2.3038 1.9032 1.3519 1.0440 0.9265 0.8852 0.8852 + 0.7216 0.6552 0.6552 0.4259 0.3467 0.3467 0.2480 0.1538 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731101 + -V(xc)+E(xc) XCENC = 2.14478511 + PAW double counting = 1.06599734 -1.10738181 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11655203 + --------------------------------------------------- + free energy TOTEN = -19.44046240 eV + + energy without entropy = -19.44046240 + + +----------------------------------------- Iteration 2( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.4909: real time 0.4947 + HAMIL1: cpu time 2.9793: real time 3.0003 + LRDIAG: cpu time 1.6996: real time 1.7107 + LRDIIS: cpu time 10.0276: real time 10.0929 + LRDIAG: cpu time 1.6669: real time 1.6781 + MIXING: cpu time 0.0237: real time 0.0238 + -------------------------------------------- + LOOP: cpu time 17.5100: real time 17.6271 + + Broyden mixing: + rms(total) = 0.22840E-05 rms(broyden)= 0.22826E-05 + rms(prec ) = 0.25708E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1008 + 2.9202 2.5594 2.3056 2.3056 1.9057 1.3541 1.0448 0.9255 0.8873 0.8873 + 0.7253 0.6538 0.6538 0.4040 0.4040 0.3334 0.3334 0.1991 0.1122 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731105 + -V(xc)+E(xc) XCENC = 2.14478532 + PAW double counting = 1.06599772 -1.10738216 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11656154 + --------------------------------------------------- + free energy TOTEN = -19.44047172 eV + + energy without entropy = -19.44047172 + + +----------------------------------------- Iteration 2( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.4963: real time 0.5001 + HAMIL1: cpu time 2.9892: real time 3.0106 + LRDIAG: cpu time 1.6858: real time 1.6972 + LRDIIS: cpu time 10.3141: real time 10.3821 + LRDIAG: cpu time 1.6638: real time 1.6750 + MIXING: cpu time 0.0242: real time 0.0244 + -------------------------------------------- + LOOP: cpu time 17.7905: real time 17.9109 + + Broyden mixing: + rms(total) = 0.18497E-05 rms(broyden)= 0.18482E-05 + rms(prec ) = 0.20571E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0544 + 2.9211 2.5579 2.3117 2.3117 1.9089 1.3539 1.0475 0.9230 0.8936 0.8936 + 0.7258 0.5867 0.5867 0.4714 0.4714 0.3417 0.3417 0.0889 0.1996 0.1509 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731101 + -V(xc)+E(xc) XCENC = 2.14478524 + PAW double counting = 1.06599742 -1.10738183 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11658030 + --------------------------------------------------- + free energy TOTEN = -19.44049048 eV + + energy without entropy = -19.44049048 + + +----------------------------------------- Iteration 2( 23) --------------------------------------- + + + POT+DIJ: cpu time 0.4938: real time 0.4973 + HAMIL1: cpu time 2.9791: real time 2.9992 + LRDIAG: cpu time 1.7147: real time 1.7261 + LRDIIS: cpu time 9.1483: real time 9.2090 + LRDIAG: cpu time 1.4485: real time 1.4581 + MIXING: cpu time 0.0193: real time 0.0194 + -------------------------------------------- + LOOP: cpu time 16.3397: real time 16.4490 + + Broyden mixing: + rms(total) = 0.25834E-05 rms(broyden)= 0.25825E-05 + rms(prec ) = 0.28580E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0079 + 2.9208 2.5544 2.3152 2.3152 1.9051 1.3562 1.0507 0.9245 0.8941 0.8941 + 0.7256 0.5936 0.5936 0.4746 0.4746 0.3426 0.3426 0.2040 0.0694 0.1041 + 0.1104 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731101 + -V(xc)+E(xc) XCENC = 2.14478524 + PAW double counting = 1.06599792 -1.10738223 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11654406 + --------------------------------------------------- + free energy TOTEN = -19.44045414 eV + + energy without entropy = -19.44045414 + + +----------------------------------------- Iteration 2( 24) --------------------------------------- + + + POT+DIJ: cpu time 0.3863: real time 0.3886 + HAMIL1: cpu time 2.1406: real time 2.1549 + LRDIAG: cpu time 1.3956: real time 1.4044 + LRDIIS: cpu time 7.6075: real time 7.6606 + LRDIAG: cpu time 1.3507: real time 1.3594 + MIXING: cpu time 0.0197: real time 0.0198 + -------------------------------------------- + LOOP: cpu time 13.4417: real time 13.5330 + + Broyden mixing: + rms(total) = 0.15622E-05 rms(broyden)= 0.15604E-05 + rms(prec ) = 0.17293E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9679 + 2.9175 2.5881 2.2998 2.2998 1.9124 1.3555 1.0389 0.9358 0.8973 0.8973 + 0.7278 0.5908 0.5908 0.5178 0.3826 0.3826 0.2405 0.2118 0.2118 0.0488 + 0.1226 0.1226 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731097 + -V(xc)+E(xc) XCENC = 2.14478520 + PAW double counting = 1.06599729 -1.10738169 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11654898 + --------------------------------------------------- + free energy TOTEN = -19.44045916 eV + + energy without entropy = -19.44045916 + + +----------------------------------------- Iteration 2( 25) --------------------------------------- + + + POT+DIJ: cpu time 0.3839: real time 0.3863 + HAMIL1: cpu time 2.1338: real time 2.1482 + LRDIAG: cpu time 1.3803: real time 1.3888 + LRDIIS: cpu time 7.3329: real time 7.3834 + LRDIAG: cpu time 1.3504: real time 1.3591 + MIXING: cpu time 0.0206: real time 0.0208 + -------------------------------------------- + LOOP: cpu time 13.1886: real time 13.2774 + + Broyden mixing: + rms(total) = 0.27636E-05 rms(broyden)= 0.27624E-05 + rms(prec ) = 0.29906E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9315 + 2.9182 2.5788 2.3092 2.3092 1.9066 1.3586 1.0436 0.9331 0.8973 0.8973 + 0.7262 0.5660 0.5660 0.3980 0.3980 0.4347 0.4347 0.1964 0.1596 0.1596 + 0.0418 0.0870 0.1053 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731095 + -V(xc)+E(xc) XCENC = 2.14478509 + PAW double counting = 1.06599741 -1.10738180 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11655737 + --------------------------------------------------- + free energy TOTEN = -19.44046762 eV + + energy without entropy = -19.44046762 + + +----------------------------------------- Iteration 2( 26) --------------------------------------- + + + POT+DIJ: cpu time 0.3845: real time 0.3868 + HAMIL1: cpu time 2.1287: real time 2.1430 + LRDIAG: cpu time 1.3721: real time 1.3807 + LRDIIS: cpu time 7.5809: real time 7.6334 + LRDIAG: cpu time 1.3616: real time 1.3702 + MIXING: cpu time 0.0212: real time 0.0213 + -------------------------------------------- + LOOP: cpu time 13.4048: real time 13.4954 + + Broyden mixing: + rms(total) = 0.22515E-05 rms(broyden)= 0.22505E-05 + rms(prec ) = 0.23414E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8983 + 2.9190 2.5609 2.3176 2.3176 1.9064 1.3582 1.0462 0.9268 0.8956 0.8956 + 0.7258 0.5831 0.5831 0.4344 0.4344 0.4744 0.3692 0.2101 0.1516 0.1516 + 0.0403 0.0635 0.0635 0.1313 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731089 + -V(xc)+E(xc) XCENC = 2.14478505 + PAW double counting = 1.06599723 -1.10738152 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11657218 + --------------------------------------------------- + free energy TOTEN = -19.44048231 eV + + energy without entropy = -19.44048231 + + +----------------------------------------- Iteration 2( 27) --------------------------------------- + + + POT+DIJ: cpu time 0.3812: real time 0.3836 + HAMIL1: cpu time 2.1378: real time 2.1521 + LRDIAG: cpu time 1.3736: real time 1.3822 + LRDIIS: cpu time 7.4489: real time 7.5015 + LRDIAG: cpu time 1.3552: real time 1.3640 + MIXING: cpu time 0.0224: real time 0.0225 + -------------------------------------------- + LOOP: cpu time 13.2500: real time 13.3407 + + Broyden mixing: + rms(total) = 0.19845E-05 rms(broyden)= 0.19835E-05 + rms(prec ) = 0.21840E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8699 + 2.9194 2.5549 2.3237 2.3237 1.9162 1.3549 1.0458 0.9278 0.8954 0.8954 + 0.7254 0.5811 0.5811 0.4712 0.4712 0.4118 0.4118 0.2107 0.1642 0.1642 + 0.0373 0.0729 0.0729 0.0913 0.1237 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731092 + -V(xc)+E(xc) XCENC = 2.14478511 + PAW double counting = 1.06599755 -1.10738191 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11655705 + --------------------------------------------------- + free energy TOTEN = -19.44046722 eV + + energy without entropy = -19.44046722 + + +----------------------------------------- Iteration 2( 28) --------------------------------------- + + + POT+DIJ: cpu time 0.3873: real time 0.3898 + HAMIL1: cpu time 2.1159: real time 2.1299 + LRDIAG: cpu time 1.3900: real time 1.3986 + LRDIIS: cpu time 7.6228: real time 7.6757 + LRDIAG: cpu time 1.3726: real time 1.3811 + MIXING: cpu time 0.0227: real time 0.0229 + -------------------------------------------- + LOOP: cpu time 13.4289: real time 13.5189 + + Broyden mixing: + rms(total) = 0.21243E-05 rms(broyden)= 0.21227E-05 + rms(prec ) = 0.23116E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8446 + 2.9202 2.5586 2.3324 2.3324 1.9117 1.3621 1.0445 0.9560 0.8897 0.8897 + 0.7218 0.5912 0.5912 0.5438 0.5438 0.2430 0.2430 0.2580 0.2483 0.2483 + 0.0802 0.0802 0.0357 0.0699 0.1175 0.1458 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.42731095 + -V(xc)+E(xc) XCENC = 2.14478513 + PAW double counting = 1.06599766 -1.10738202 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -20.11654192 + --------------------------------------------------- + free energy TOTEN = -19.44045210 eV + + energy without entropy = -19.44045210 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 2 : -0.000 40.933 -0.000 + dielectric tensor component 2 : -0.000 6.958 -0.000 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.0938: real time 0.0943 + FORNL : cpu time 1.5890: real time 1.6004 + STRESS: cpu time 4.8022: real time 4.8370 + FORCOR: cpu time 0.2559: real time 0.2573 + OFIELD: cpu time 0.0007: real time 0.0007 + FORLOC: cpu time 0.0941: real time 0.0946 + FORNL : cpu time 1.5996: real time 1.6110 + STRESS: cpu time 4.8298: real time 4.8643 + FORCOR: cpu time 0.2500: real time 0.2515 + OFIELD: cpu time 0.0008: real time 0.0008 + FORNLD: cpu time 5.0996: real time 5.1367 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) + ----------------------------------------------------------------------------- + 0.00007 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0.00002 ( -0.63480 6.00000) + 5.68842 9.48070 2.80551 -0.00001 -1.12343 -0.00001 ( -0.63481 6.00000) + 9.48070 1.89614 2.80551 0.00006 -1.12348 0.00001 ( -0.63484 6.00000) + 9.48070 5.68842 2.80551 0.00001 -1.12234 0.00001 ( -0.63483 6.00000) + 9.48070 9.48070 2.80551 -0.00005 -1.12349 -0.00002 ( -0.63484 6.00000) + ----------------------------------------------------------------------------------------- + total drift (improves with k-points): -0.00005 -0.00301 0.00041 + + + + +-------------------------------------------------------------------------------------------------------- + + + Linear response to external field, progress : + Direction: 3 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POT+DIJ: cpu time 0.3873: real time 0.3896 + HAMIL1: cpu time 2.1303: real time 2.1445 + LRDIAG: cpu time 1.3888: real time 1.3975 + LRDIIS: cpu time 3.9184: real time 3.9464 + LRDIAG: cpu time 1.4123: real time 1.4219 + -------------------------------------------- + LOOP: cpu time 9.2455: real time 9.3095 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -16.45015319 + --------------------------------------------------- + free energy TOTEN = -16.45015319 eV + + energy without entropy = -16.45015319 + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POT+DIJ: cpu time 0.3796: real time 0.3819 + HAMIL1: cpu time 2.1175: real time 2.1319 + LRDIAG: cpu time 1.3956: real time 1.4045 + LRDIIS: cpu time 3.4048: real time 3.4284 + LRDIAG: cpu time 1.4074: real time 1.4167 + MIXING: cpu time 0.0126: real time 0.0127 + -------------------------------------------- + LOOP: cpu time 9.2366: real time 9.2990 + + Broyden mixing: + rms(total) = 0.77246E+00 rms(broyden)= 0.77120E+00 + rms(prec ) = 0.94622E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = 0.00000000 + -V(xc)+E(xc) XCENC = 0.00000000 + PAW double counting = 0.00000000 0.00000000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -19.40432857 + --------------------------------------------------- + free energy TOTEN = -19.40432857 eV + + energy without entropy = -19.40432857 + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POT+DIJ: cpu time 0.3827: real time 0.3850 + HAMIL1: cpu time 2.1160: real time 2.1299 + LRDIAG: cpu time 1.3721: real time 1.3807 + LRDIIS: cpu time 5.3079: real time 5.3441 + LRDIAG: cpu time 1.3596: real time 1.3681 + MIXING: cpu time 0.0116: real time 0.0116 + -------------------------------------------- + LOOP: cpu time 11.0659: real time 11.1393 + + Broyden mixing: + rms(total) = 0.43617E+00 rms(broyden)= 0.43590E+00 + rms(prec ) = 0.50560E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8444 + 0.8444 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.54420927 + -V(xc)+E(xc) XCENC = 0.39344470 + PAW double counting = 0.94442444 -0.98080161 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.25461085 + --------------------------------------------------- + free energy TOTEN = -18.44175259 eV + + energy without entropy = -18.44175259 + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POT+DIJ: cpu time 0.3852: real time 0.3876 + HAMIL1: cpu time 2.1209: real time 2.1351 + LRDIAG: cpu time 1.3230: real time 1.4770 + LRDIIS: cpu time 4.4200: real time 4.4507 + LRDIAG: cpu time 1.3600: real time 1.3685 + MIXING: cpu time 0.0119: real time 0.0119 + -------------------------------------------- + LOOP: cpu time 10.1594: real time 10.3731 + + Broyden mixing: + rms(total) = 0.22640E+00 rms(broyden)= 0.22639E+00 + rms(prec ) = 0.26052E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4359 + 0.7875 2.0843 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -0.67056822 + -V(xc)+E(xc) XCENC = 0.75133198 + PAW double counting = 0.70324942 -0.74181160 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -18.14977773 + --------------------------------------------------- + free energy TOTEN = -18.10757615 eV + + energy without entropy = -18.10757615 + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POT+DIJ: cpu time 0.3800: real time 0.3823 + HAMIL1: cpu time 2.1065: real time 2.1206 + LRDIAG: cpu time 1.3778: real time 1.3864 + LRDIIS: cpu time 4.3896: real time 4.4199 + LRDIAG: cpu time 1.3664: real time 1.3751 + MIXING: cpu time 0.0111: real time 0.0111 + -------------------------------------------- + LOOP: cpu time 10.1168: real time 10.1848 + + Broyden mixing: + rms(total) = 0.77757E-01 rms(broyden)= 0.77703E-01 + rms(prec ) = 0.94809E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5154 + 2.4958 1.1393 0.9111 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.33934317 + -V(xc)+E(xc) XCENC = 1.78004781 + PAW double counting = 1.01022958 -1.06521426 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98849112 + --------------------------------------------------- + free energy TOTEN = -17.60277116 eV + + energy without entropy = -17.60277116 + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POT+DIJ: cpu time 0.3761: real time 0.3784 + HAMIL1: cpu time 2.1189: real time 2.1329 + LRDIAG: cpu time 1.3856: real time 1.3945 + LRDIIS: cpu time 5.1940: real time 5.2296 + LRDIAG: cpu time 1.3647: real time 1.3733 + MIXING: cpu time 0.0115: real time 0.0115 + -------------------------------------------- + LOOP: cpu time 10.9729: real time 11.0464 + + Broyden mixing: + rms(total) = 0.22910E-01 rms(broyden)= 0.22880E-01 + rms(prec ) = 0.26766E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5386 + 2.6001 0.9114 0.9114 1.7315 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53370080 + -V(xc)+E(xc) XCENC = 2.06711488 + PAW double counting = 1.16307167 -1.21806787 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.94585303 + --------------------------------------------------- + free energy TOTEN = -17.46743515 eV + + energy without entropy = -17.46743515 + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POT+DIJ: cpu time 0.3866: real time 0.3890 + HAMIL1: cpu time 2.1145: real time 2.1286 + LRDIAG: cpu time 1.3765: real time 1.3851 + LRDIIS: cpu time 4.6709: real time 4.7031 + LRDIAG: cpu time 1.3523: real time 1.3609 + MIXING: cpu time 0.0130: real time 0.0131 + -------------------------------------------- + LOOP: cpu time 10.4420: real time 10.5119 + + Broyden mixing: + rms(total) = 0.11494E-01 rms(broyden)= 0.11491E-01 + rms(prec ) = 0.14184E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4814 + 2.6242 1.8401 0.8903 1.0262 1.0262 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.53099684 + -V(xc)+E(xc) XCENC = 2.10546322 + PAW double counting = 1.11565227 -1.16869104 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.97510417 + --------------------------------------------------- + free energy TOTEN = -17.45367656 eV + + energy without entropy = -17.45367656 + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POT+DIJ: cpu time 0.3764: real time 0.3787 + HAMIL1: cpu time 2.1185: real time 2.1328 + LRDIAG: cpu time 1.3782: real time 1.3869 + LRDIIS: cpu time 5.2116: real time 5.2469 + LRDIAG: cpu time 1.3578: real time 1.3663 + MIXING: cpu time 0.0130: real time 0.0131 + -------------------------------------------- + LOOP: cpu time 10.9516: real time 11.0244 + + Broyden mixing: + rms(total) = 0.31815E-02 rms(broyden)= 0.31697E-02 + rms(prec ) = 0.35859E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5578 + 2.7220 2.2464 1.4634 0.8699 1.0225 1.0225 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52565300 + -V(xc)+E(xc) XCENC = 2.11695952 + PAW double counting = 1.09500766 -1.14789621 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.98731674 + --------------------------------------------------- + free energy TOTEN = -17.44889877 eV + + energy without entropy = -17.44889877 + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POT+DIJ: cpu time 0.3850: real time 0.3873 + HAMIL1: cpu time 2.1288: real time 2.1430 + LRDIAG: cpu time 1.3962: real time 1.4049 + LRDIIS: cpu time 5.2189: real time 5.2550 + LRDIAG: cpu time 1.3532: real time 1.3617 + MIXING: cpu time 0.0118: real time 0.0119 + -------------------------------------------- + LOOP: cpu time 11.0168: real time 11.0906 + + Broyden mixing: + rms(total) = 0.83817E-03 rms(broyden)= 0.83726E-03 + rms(prec ) = 0.91944E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5100 + 2.7170 2.4450 1.5874 1.0331 1.0331 0.8903 0.8638 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52834008 + -V(xc)+E(xc) XCENC = 2.12590303 + PAW double counting = 1.09526964 -1.14833047 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99006669 + --------------------------------------------------- + free energy TOTEN = -17.44556457 eV + + energy without entropy = -17.44556457 + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POT+DIJ: cpu time 0.3840: real time 0.3863 + HAMIL1: cpu time 2.1157: real time 2.1296 + LRDIAG: cpu time 1.3834: real time 1.3919 + LRDIIS: cpu time 6.2593: real time 6.3020 + LRDIAG: cpu time 1.3574: real time 1.3659 + MIXING: cpu time 0.0133: real time 0.0135 + -------------------------------------------- + LOOP: cpu time 12.0399: real time 12.1201 + + Broyden mixing: + rms(total) = 0.52719E-03 rms(broyden)= 0.52701E-03 + rms(prec ) = 0.58966E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5664 + 2.7644 2.7644 1.9988 1.3570 1.0230 1.0230 0.8626 0.7378 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52863661 + -V(xc)+E(xc) XCENC = 2.12673499 + PAW double counting = 1.09537442 -1.14847429 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99032953 + --------------------------------------------------- + free energy TOTEN = -17.44533103 eV + + energy without entropy = -17.44533103 + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POT+DIJ: cpu time 0.3818: real time 0.3841 + HAMIL1: cpu time 2.1077: real time 2.1216 + LRDIAG: cpu time 1.3762: real time 1.3847 + LRDIIS: cpu time 6.4646: real time 6.5087 + LRDIAG: cpu time 1.3552: real time 1.3637 + MIXING: cpu time 0.0132: real time 0.0133 + -------------------------------------------- + LOOP: cpu time 12.2047: real time 12.2861 + + Broyden mixing: + rms(total) = 0.17330E-03 rms(broyden)= 0.17325E-03 + rms(prec ) = 0.20330E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5339 + 3.0265 2.5057 2.1144 1.5037 1.0354 1.0354 0.9898 0.8876 0.7065 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52886864 + -V(xc)+E(xc) XCENC = 2.12740038 + PAW double counting = 1.09536244 -1.14849184 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99048517 + --------------------------------------------------- + free energy TOTEN = -17.44508283 eV + + energy without entropy = -17.44508283 + + +----------------------------------------- Iteration 3( 12) --------------------------------------- + + + POT+DIJ: cpu time 0.3800: real time 0.3824 + HAMIL1: cpu time 2.1353: real time 2.1500 + LRDIAG: cpu time 1.3719: real time 1.3805 + LRDIIS: cpu time 6.9278: real time 6.9746 + LRDIAG: cpu time 1.3418: real time 1.3501 + MIXING: cpu time 0.0136: real time 0.0137 + -------------------------------------------- + LOOP: cpu time 12.6851: real time 12.7697 + + Broyden mixing: + rms(total) = 0.36479E-04 rms(broyden)= 0.36264E-04 + rms(prec ) = 0.39821E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4971 + 2.9845 2.4589 2.0533 1.6111 1.3526 1.0330 1.0330 0.8820 0.8820 0.6799 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52908519 + -V(xc)+E(xc) XCENC = 2.12797828 + PAW double counting = 1.09539109 -1.14851627 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060194 + --------------------------------------------------- + free energy TOTEN = -17.44483404 eV + + energy without entropy = -17.44483404 + + +----------------------------------------- Iteration 3( 13) --------------------------------------- + + + POT+DIJ: cpu time 0.3850: real time 0.3873 + HAMIL1: cpu time 2.1075: real time 2.1214 + LRDIAG: cpu time 1.3830: real time 1.3916 + LRDIIS: cpu time 7.2218: real time 7.2708 + LRDIAG: cpu time 1.3604: real time 1.3691 + MIXING: cpu time 0.0169: real time 0.0170 + -------------------------------------------- + LOOP: cpu time 12.9957: real time 13.0823 + + Broyden mixing: + rms(total) = 0.24653E-04 rms(broyden)= 0.24639E-04 + rms(prec ) = 0.27248E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5362 + 3.0150 2.5538 2.5538 2.1009 1.4562 1.0329 1.0329 0.9222 0.8973 0.7424 + 0.5912 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906822 + -V(xc)+E(xc) XCENC = 2.12793404 + PAW double counting = 1.09546795 -1.14859349 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99057973 + --------------------------------------------------- + free energy TOTEN = -17.44483946 eV + + energy without entropy = -17.44483946 + + +----------------------------------------- Iteration 3( 14) --------------------------------------- + + + POT+DIJ: cpu time 0.3765: real time 0.3788 + HAMIL1: cpu time 2.1255: real time 2.1393 + LRDIAG: cpu time 1.3928: real time 1.4014 + LRDIIS: cpu time 8.1786: real time 8.2327 + LRDIAG: cpu time 1.6785: real time 1.6897 + MIXING: cpu time 0.0215: real time 0.0217 + -------------------------------------------- + LOOP: cpu time 14.3569: real time 14.4517 + + Broyden mixing: + rms(total) = 0.11764E-04 rms(broyden)= 0.11756E-04 + rms(prec ) = 0.14186E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4767 + 3.0540 2.6645 2.5006 2.0695 1.4594 1.0355 1.0355 0.9209 0.9209 0.8613 + 0.7084 0.4898 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906595 + -V(xc)+E(xc) XCENC = 2.12791681 + PAW double counting = 1.09556832 -1.14869393 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99059708 + --------------------------------------------------- + free energy TOTEN = -17.44487184 eV + + energy without entropy = -17.44487184 + + +----------------------------------------- Iteration 3( 15) --------------------------------------- + + + POT+DIJ: cpu time 0.4867: real time 0.4904 + HAMIL1: cpu time 2.9938: real time 3.0151 + LRDIAG: cpu time 1.7283: real time 1.7403 + LRDIIS: cpu time 10.3027: real time 10.3691 + LRDIAG: cpu time 1.6453: real time 1.6564 + MIXING: cpu time 0.0193: real time 0.0194 + -------------------------------------------- + LOOP: cpu time 17.7820: real time 17.9015 + + Broyden mixing: + rms(total) = 0.57251E-05 rms(broyden)= 0.57181E-05 + rms(prec ) = 0.69614E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4225 + 3.0291 2.6564 2.4120 2.0521 1.4638 1.0402 1.0402 1.1394 0.9861 0.8735 + 0.7594 0.6394 0.4009 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52905980 + -V(xc)+E(xc) XCENC = 2.12790585 + PAW double counting = 1.09556116 -1.14868711 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99055114 + --------------------------------------------------- + free energy TOTEN = -17.44483104 eV + + energy without entropy = -17.44483104 + + +----------------------------------------- Iteration 3( 16) --------------------------------------- + + + POT+DIJ: cpu time 0.5044: real time 0.5082 + HAMIL1: cpu time 2.9836: real time 3.0043 + LRDIAG: cpu time 1.6964: real time 1.7079 + LRDIIS: cpu time 10.5279: real time 10.5979 + LRDIAG: cpu time 1.6685: real time 1.6795 + MIXING: cpu time 0.0215: real time 0.0217 + -------------------------------------------- + LOOP: cpu time 18.0023: real time 18.1243 + + Broyden mixing: + rms(total) = 0.60125E-05 rms(broyden)= 0.60082E-05 + rms(prec ) = 0.73593E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3808 + 3.0277 2.6282 2.4099 2.0635 1.4714 1.4714 1.0339 1.0339 0.9814 0.8573 + 0.8573 0.7116 0.5177 0.2663 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52905889 + -V(xc)+E(xc) XCENC = 2.12790310 + PAW double counting = 1.09555183 -1.14867790 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060677 + --------------------------------------------------- + free energy TOTEN = -17.44488863 eV + + energy without entropy = -17.44488863 + + +----------------------------------------- Iteration 3( 17) --------------------------------------- + + + POT+DIJ: cpu time 0.4981: real time 0.5020 + HAMIL1: cpu time 2.9833: real time 3.0046 + LRDIAG: cpu time 1.6966: real time 1.7080 + LRDIIS: cpu time 10.3388: real time 10.4067 + LRDIAG: cpu time 1.6923: real time 1.7034 + MIXING: cpu time 0.0212: real time 0.0214 + -------------------------------------------- + LOOP: cpu time 17.8373: real time 17.9578 + + Broyden mixing: + rms(total) = 0.33421E-05 rms(broyden)= 0.33353E-05 + rms(prec ) = 0.41061E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3667 + 3.0269 2.5818 2.3383 2.1843 2.0487 1.4714 1.0312 1.0312 0.9658 0.8542 + 0.8542 0.6918 0.6918 0.4976 0.2307 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52905946 + -V(xc)+E(xc) XCENC = 2.12790285 + PAW double counting = 1.09554800 -1.14867399 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99055270 + --------------------------------------------------- + free energy TOTEN = -17.44483530 eV + + energy without entropy = -17.44483530 + + +----------------------------------------- Iteration 3( 18) --------------------------------------- + + + POT+DIJ: cpu time 0.4987: real time 0.5024 + HAMIL1: cpu time 2.9785: real time 2.9995 + LRDIAG: cpu time 1.6499: real time 1.6610 + LRDIIS: cpu time 10.5772: real time 10.6465 + LRDIAG: cpu time 1.6074: real time 1.6180 + MIXING: cpu time 0.0189: real time 0.0191 + -------------------------------------------- + LOOP: cpu time 17.9696: real time 18.0903 + + Broyden mixing: + rms(total) = 0.37912E-05 rms(broyden)= 0.37860E-05 + rms(prec ) = 0.46774E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3236 + 3.0150 2.6148 2.4957 2.1407 1.8521 1.4604 1.0292 1.0292 0.9778 0.8823 + 0.8348 0.8348 0.7783 0.6158 0.4140 0.2028 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906023 + -V(xc)+E(xc) XCENC = 2.12790288 + PAW double counting = 1.09554356 -1.14866968 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060116 + --------------------------------------------------- + free energy TOTEN = -17.44488464 eV + + energy without entropy = -17.44488464 + + +----------------------------------------- Iteration 3( 19) --------------------------------------- + + + POT+DIJ: cpu time 0.4322: real time 0.4353 + HAMIL1: cpu time 2.9973: real time 3.0179 + LRDIAG: cpu time 1.6359: real time 1.6469 + LRDIIS: cpu time 10.8086: real time 10.8801 + LRDIAG: cpu time 1.6121: real time 1.6229 + MIXING: cpu time 0.0228: real time 0.0230 + -------------------------------------------- + LOOP: cpu time 18.1697: real time 18.2916 + + Broyden mixing: + rms(total) = 0.22051E-05 rms(broyden)= 0.21965E-05 + rms(prec ) = 0.26992E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2864 + 3.0186 2.6742 2.4682 2.1367 1.9743 1.4352 1.0258 1.0258 0.9006 0.9006 + 0.9620 0.8898 0.7544 0.6755 0.5104 0.3259 0.1909 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906020 + -V(xc)+E(xc) XCENC = 2.12790251 + PAW double counting = 1.09554418 -1.14867023 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054996 + --------------------------------------------------- + free energy TOTEN = -17.44483369 eV + + energy without entropy = -17.44483369 + + +----------------------------------------- Iteration 3( 20) --------------------------------------- + + + POT+DIJ: cpu time 0.5035: real time 0.5075 + HAMIL1: cpu time 2.9941: real time 3.0158 + LRDIAG: cpu time 1.6287: real time 1.6397 + LRDIIS: cpu time 10.6115: real time 10.6817 + LRDIAG: cpu time 1.6019: real time 1.6126 + MIXING: cpu time 0.0250: real time 0.0253 + -------------------------------------------- + LOOP: cpu time 18.0147: real time 18.1376 + + Broyden mixing: + rms(total) = 0.30805E-05 rms(broyden)= 0.30749E-05 + rms(prec ) = 0.38094E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2406 + 3.0239 2.6861 2.4845 2.1233 1.9317 1.4496 1.0089 1.0089 1.0077 1.0077 + 0.9158 0.9158 0.7401 0.6452 0.5334 0.4377 0.2396 0.1698 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906043 + -V(xc)+E(xc) XCENC = 2.12790263 + PAW double counting = 1.09554377 -1.14866983 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060245 + --------------------------------------------------- + free energy TOTEN = -17.44488632 eV + + energy without entropy = -17.44488632 + + +----------------------------------------- Iteration 3( 21) --------------------------------------- + + + POT+DIJ: cpu time 0.5044: real time 0.5082 + HAMIL1: cpu time 2.9796: real time 3.0004 + LRDIAG: cpu time 1.6138: real time 1.6247 + LRDIIS: cpu time 10.8758: real time 10.9460 + LRDIAG: cpu time 1.6197: real time 1.6305 + MIXING: cpu time 0.0240: real time 0.0242 + -------------------------------------------- + LOOP: cpu time 18.2693: real time 18.3909 + + Broyden mixing: + rms(total) = 0.17763E-05 rms(broyden)= 0.17672E-05 + rms(prec ) = 0.21895E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1915 + 3.0209 2.7131 2.4915 2.1025 1.7519 1.4848 1.0934 1.0934 1.0246 1.0246 + 0.9104 0.9104 0.7317 0.6591 0.4503 0.4335 0.3999 0.1374 0.2043 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906046 + -V(xc)+E(xc) XCENC = 2.12790273 + PAW double counting = 1.09554409 -1.14867027 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054969 + --------------------------------------------------- + free energy TOTEN = -17.44483360 eV + + energy without entropy = -17.44483360 + + +----------------------------------------- Iteration 3( 22) --------------------------------------- + + + POT+DIJ: cpu time 0.5082: real time 0.5122 + HAMIL1: cpu time 2.9932: real time 3.0141 + LRDIAG: cpu time 1.5791: real time 1.5895 + LRDIIS: cpu time 10.9008: real time 10.9792 + LRDIAG: cpu time 1.6044: real time 1.6150 + MIXING: cpu time 0.0240: real time 0.0242 + -------------------------------------------- + LOOP: cpu time 18.2777: real time 18.4069 + + Broyden mixing: + rms(total) = 0.32027E-05 rms(broyden)= 0.31978E-05 + rms(prec ) = 0.38425E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1387 + 3.0163 2.7309 2.4791 2.0782 1.5331 1.3918 1.3918 1.0449 1.0449 1.0789 + 0.9108 0.9108 0.7174 0.6018 0.5465 0.4286 0.2804 0.2804 0.1093 0.1977 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906044 + -V(xc)+E(xc) XCENC = 2.12790272 + PAW double counting = 1.09554362 -1.14866977 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060286 + --------------------------------------------------- + free energy TOTEN = -17.44488673 eV + + energy without entropy = -17.44488673 + + +----------------------------------------- Iteration 3( 23) --------------------------------------- + + + POT+DIJ: cpu time 0.4995: real time 0.5034 + HAMIL1: cpu time 2.9851: real time 3.0061 + LRDIAG: cpu time 1.7075: real time 1.7187 + LRDIIS: cpu time 10.7638: real time 10.8326 + LRDIAG: cpu time 1.6999: real time 1.7108 + MIXING: cpu time 0.0270: real time 0.0272 + -------------------------------------------- + LOOP: cpu time 18.2689: real time 18.3894 + + Broyden mixing: + rms(total) = 0.16905E-05 rms(broyden)= 0.16812E-05 + rms(prec ) = 0.20670E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0946 + 3.0123 2.7412 2.4843 2.0804 1.5033 1.4119 1.4119 1.0431 1.0431 1.0994 + 0.9078 0.9078 0.7190 0.6172 0.5021 0.4638 0.0843 0.2588 0.2588 0.2595 + 0.1764 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906048 + -V(xc)+E(xc) XCENC = 2.12790274 + PAW double counting = 1.09554431 -1.14867050 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054854 + --------------------------------------------------- + free energy TOTEN = -17.44483246 eV + + energy without entropy = -17.44483246 + + +----------------------------------------- Iteration 3( 24) --------------------------------------- + + + POT+DIJ: cpu time 0.5021: real time 0.5061 + HAMIL1: cpu time 2.9992: real time 3.0198 + LRDIAG: cpu time 1.7186: real time 1.7298 + LRDIIS: cpu time 10.9790: real time 11.0484 + LRDIAG: cpu time 1.6902: real time 1.7010 + MIXING: cpu time 0.0275: real time 0.0278 + -------------------------------------------- + LOOP: cpu time 18.5184: real time 18.6391 + + Broyden mixing: + rms(total) = 0.27896E-05 rms(broyden)= 0.27838E-05 + rms(prec ) = 0.33804E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0528 + 3.0118 2.7435 2.4895 2.0803 1.4729 1.4729 1.4799 1.0424 1.0424 1.0600 + 0.9022 0.9022 0.7173 0.5738 0.5738 0.4648 0.2486 0.2486 0.0669 0.2575 + 0.1274 0.1821 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906047 + -V(xc)+E(xc) XCENC = 2.12790272 + PAW double counting = 1.09554431 -1.14867046 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060073 + --------------------------------------------------- + free energy TOTEN = -17.44488463 eV + + energy without entropy = -17.44488463 + + +----------------------------------------- Iteration 3( 25) --------------------------------------- + + + POT+DIJ: cpu time 0.4989: real time 0.5028 + HAMIL1: cpu time 3.0037: real time 3.0242 + LRDIAG: cpu time 1.7154: real time 1.7266 + LRDIIS: cpu time 10.9229: real time 10.9907 + LRDIAG: cpu time 1.6670: real time 1.6775 + MIXING: cpu time 0.0269: real time 0.0271 + -------------------------------------------- + LOOP: cpu time 18.4304: real time 18.5490 + + Broyden mixing: + rms(total) = 0.15341E-05 rms(broyden)= 0.15241E-05 + rms(prec ) = 0.18427E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0144 + 3.0125 2.7433 2.5018 2.0873 1.4740 1.4740 1.4841 1.0415 1.0415 1.0676 + 0.9032 0.9032 0.7179 0.5573 0.5573 0.4791 0.2601 0.2601 0.0539 0.2319 + 0.1752 0.1752 0.1283 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906048 + -V(xc)+E(xc) XCENC = 2.12790273 + PAW double counting = 1.09554423 -1.14867048 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054889 + --------------------------------------------------- + free energy TOTEN = -17.44483288 eV + + energy without entropy = -17.44483288 + + +----------------------------------------- Iteration 3( 26) --------------------------------------- + + + POT+DIJ: cpu time 0.5029: real time 0.5068 + HAMIL1: cpu time 2.9743: real time 2.9954 + LRDIAG: cpu time 1.7122: real time 1.7233 + LRDIIS: cpu time 11.0505: real time 11.1219 + LRDIAG: cpu time 1.6792: real time 1.6906 + MIXING: cpu time 0.0288: real time 0.0290 + -------------------------------------------- + LOOP: cpu time 18.5223: real time 18.6460 + + Broyden mixing: + rms(total) = 0.24932E-05 rms(broyden)= 0.24872E-05 + rms(prec ) = 0.30517E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9756 + 3.0116 2.7427 2.5074 2.0927 1.4708 1.4708 1.4849 1.0410 1.0410 1.0809 + 0.9027 0.9027 0.7209 0.5929 0.5150 0.4672 0.2381 0.2381 0.0450 0.1903 + 0.1903 0.2264 0.0918 0.1495 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906050 + -V(xc)+E(xc) XCENC = 2.12790279 + PAW double counting = 1.09554416 -1.14867035 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060409 + --------------------------------------------------- + free energy TOTEN = -17.44488799 eV + + energy without entropy = -17.44488799 + + +----------------------------------------- Iteration 3( 27) --------------------------------------- + + + POT+DIJ: cpu time 0.5062: real time 0.5100 + HAMIL1: cpu time 2.8274: real time 2.8470 + LRDIAG: cpu time 1.6931: real time 1.7043 + LRDIIS: cpu time 11.0930: real time 11.1646 + LRDIAG: cpu time 1.6947: real time 1.7060 + MIXING: cpu time 0.0288: real time 0.0290 + -------------------------------------------- + LOOP: cpu time 18.4351: real time 18.5574 + + Broyden mixing: + rms(total) = 0.16545E-05 rms(broyden)= 0.16452E-05 + rms(prec ) = 0.19216E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9382 + 3.0126 2.7421 2.5098 2.0950 1.4659 1.4659 1.4776 1.0914 1.0408 1.0408 + 0.9023 0.9023 0.7210 0.5917 0.5186 0.4618 0.0352 0.2348 0.2348 0.0446 + 0.2030 0.2030 0.2202 0.1472 0.0933 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906050 + -V(xc)+E(xc) XCENC = 2.12790278 + PAW double counting = 1.09554433 -1.14867053 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054938 + --------------------------------------------------- + free energy TOTEN = -17.44483330 eV + + energy without entropy = -17.44483330 + + +----------------------------------------- Iteration 3( 28) --------------------------------------- + + + POT+DIJ: cpu time 0.4962: real time 0.4999 + HAMIL1: cpu time 2.9917: real time 3.0123 + LRDIAG: cpu time 1.7090: real time 1.7203 + LRDIIS: cpu time 10.9513: real time 11.0227 + LRDIAG: cpu time 1.6902: real time 1.7014 + MIXING: cpu time 0.0293: real time 0.0295 + -------------------------------------------- + LOOP: cpu time 18.4418: real time 18.5649 + + Broyden mixing: + rms(total) = 0.24394E-05 rms(broyden)= 0.24329E-05 + rms(prec ) = 0.29653E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9044 + 3.0122 2.7467 2.5023 2.0921 1.4716 1.4716 1.4795 1.0412 1.0412 1.0803 + 0.9014 0.9014 0.7198 0.6029 0.5221 0.4457 0.2360 0.2360 0.0595 0.0138 + 0.2170 0.2170 0.0460 0.0975 0.1454 0.2144 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906050 + -V(xc)+E(xc) XCENC = 2.12790279 + PAW double counting = 1.09554395 -1.14867008 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060188 + --------------------------------------------------- + free energy TOTEN = -17.44488571 eV + + energy without entropy = -17.44488571 + + +----------------------------------------- Iteration 3( 29) --------------------------------------- + + + POT+DIJ: cpu time 0.4973: real time 0.5012 + HAMIL1: cpu time 2.9673: real time 2.9877 + LRDIAG: cpu time 1.7159: real time 1.7271 + LRDIIS: cpu time 11.0990: real time 11.1723 + LRDIAG: cpu time 1.6962: real time 1.7076 + MIXING: cpu time 0.0307: real time 0.0309 + -------------------------------------------- + LOOP: cpu time 18.6091: real time 18.7342 + + Broyden mixing: + rms(total) = 0.14357E-05 rms(broyden)= 0.14251E-05 + rms(prec ) = 0.16796E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8717 + 3.0125 2.7469 2.5036 2.0929 1.4787 1.4787 1.4701 1.0412 1.0412 1.0780 + 0.9003 0.9003 0.7187 0.5958 0.5370 0.4446 0.2340 0.2340 0.2160 0.2160 + 0.2159 0.0507 0.0265 0.0073 0.1519 0.0976 0.0457 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906049 + -V(xc)+E(xc) XCENC = 2.12790277 + PAW double counting = 1.09554423 -1.14867046 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054823 + --------------------------------------------------- + free energy TOTEN = -17.44483217 eV + + energy without entropy = -17.44483217 + + +----------------------------------------- Iteration 3( 30) --------------------------------------- + + + POT+DIJ: cpu time 0.5022: real time 0.5060 + HAMIL1: cpu time 2.9696: real time 2.9904 + LRDIAG: cpu time 1.6679: real time 1.6788 + LRDIIS: cpu time 11.1256: real time 11.1995 + LRDIAG: cpu time 1.6746: real time 1.6857 + MIXING: cpu time 0.0311: real time 0.0313 + -------------------------------------------- + LOOP: cpu time 18.5533: real time 18.6787 + + Broyden mixing: + rms(total) = 0.23383E-05 rms(broyden)= 0.23325E-05 + rms(prec ) = 0.28255E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8403 + 3.0119 2.7477 2.5040 2.0944 1.4693 1.4693 1.4716 1.0411 1.0411 1.0876 + 0.9006 0.9006 0.7196 0.5964 0.5321 0.4461 0.2281 0.2281 0.2198 0.2198 + 0.2147 0.1496 0.0970 0.0380 0.0380 0.0455 0.0097 0.0071 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906049 + -V(xc)+E(xc) XCENC = 2.12790278 + PAW double counting = 1.09554411 -1.14867025 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060162 + --------------------------------------------------- + free energy TOTEN = -17.44488547 eV + + energy without entropy = -17.44488547 + + +----------------------------------------- Iteration 3( 31) --------------------------------------- + + + POT+DIJ: cpu time 0.4113: real time 0.4145 + HAMIL1: cpu time 2.9755: real time 3.0006 + LRDIAG: cpu time 1.7412: real time 1.7540 + LRDIIS: cpu time 10.1911: real time 10.2779 + LRDIAG: cpu time 1.5808: real time 1.5909 + MIXING: cpu time 0.0238: real time 0.0239 + -------------------------------------------- + LOOP: cpu time 17.4730: real time 17.7733 + + Broyden mixing: + rms(total) = 0.13624E-05 rms(broyden)= 0.13519E-05 + rms(prec ) = 0.15943E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8123 + 3.0117 2.7484 2.5041 2.0952 1.4642 1.4642 1.4708 1.0410 1.0410 1.0944 + 0.9008 0.9008 0.7204 0.5992 0.5223 0.4495 0.2260 0.2260 0.2208 0.2208 + 0.2149 0.1511 0.0992 0.0409 0.0409 0.0460 0.0173 0.0173 0.0075 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906048 + -V(xc)+E(xc) XCENC = 2.12790276 + PAW double counting = 1.09554398 -1.14867018 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054773 + --------------------------------------------------- + free energy TOTEN = -17.44483165 eV + + energy without entropy = -17.44483165 + + +----------------------------------------- Iteration 3( 32) --------------------------------------- + + + POT+DIJ: cpu time 0.4375: real time 0.4415 + HAMIL1: cpu time 2.7548: real time 2.7761 + LRDIAG: cpu time 1.7123: real time 1.7238 + LRDIIS: cpu time 11.3115: real time 11.4366 + LRDIAG: cpu time 1.6704: real time 1.6815 + MIXING: cpu time 0.0341: real time 0.0343 + -------------------------------------------- + LOOP: cpu time 18.5132: real time 18.6918 + + Broyden mixing: + rms(total) = 0.21378E-05 rms(broyden)= 0.21311E-05 + rms(prec ) = 0.25890E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7873 + 3.0122 2.7466 2.5069 2.0954 1.4603 1.4603 1.4742 1.0949 1.0410 1.0410 + 0.9023 0.9023 0.7204 0.6057 0.5187 0.4491 0.2216 0.2216 0.2360 0.2360 + 0.2104 0.1435 0.1016 0.0551 0.0327 0.0327 0.0469 0.0212 0.0212 0.0074 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906048 + -V(xc)+E(xc) XCENC = 2.12790277 + PAW double counting = 1.09554351 -1.14866961 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060147 + --------------------------------------------------- + free energy TOTEN = -17.44488529 eV + + energy without entropy = -17.44488529 + + +----------------------------------------- Iteration 3( 33) --------------------------------------- + + + POT+DIJ: cpu time 0.4981: real time 0.5026 + HAMIL1: cpu time 2.8778: real time 2.9068 + LRDIAG: cpu time 1.6618: real time 1.6779 + LRDIIS: cpu time 11.2214: real time 11.2961 + LRDIAG: cpu time 1.6844: real time 1.6968 + MIXING: cpu time 0.0364: real time 0.0366 + -------------------------------------------- + LOOP: cpu time 18.5714: real time 18.7135 + + Broyden mixing: + rms(total) = 0.13513E-05 rms(broyden)= 0.13413E-05 + rms(prec ) = 0.15846E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7630 + 3.0111 2.7482 2.5039 2.0944 1.4679 1.4679 1.4775 1.0411 1.0411 1.0829 + 0.9017 0.9017 0.7203 0.6111 0.5182 0.4369 0.2296 0.2296 0.2343 0.2343 + 0.2081 0.1450 0.1041 0.0473 0.0243 0.0243 0.0356 0.0356 0.0343 0.0343 + 0.0074 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906048 + -V(xc)+E(xc) XCENC = 2.12790276 + PAW double counting = 1.09554370 -1.14866994 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054889 + --------------------------------------------------- + free energy TOTEN = -17.44483285 eV + + energy without entropy = -17.44483285 + + +----------------------------------------- Iteration 3( 34) --------------------------------------- + + + POT+DIJ: cpu time 0.5012: real time 0.5056 + HAMIL1: cpu time 2.9763: real time 2.9971 + LRDIAG: cpu time 1.7093: real time 1.7247 + LRDIIS: cpu time 11.2123: real time 11.2891 + LRDIAG: cpu time 1.6546: real time 1.6663 + MIXING: cpu time 0.0351: real time 0.0354 + -------------------------------------------- + LOOP: cpu time 18.7006: real time 18.8348 + + Broyden mixing: + rms(total) = 0.21027E-05 rms(broyden)= 0.20965E-05 + rms(prec ) = 0.25515E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7407 + 3.0104 2.7508 2.5010 2.0947 1.4654 1.4654 1.4777 1.0411 1.0411 1.0841 + 0.9007 0.9007 0.7203 0.6111 0.5147 0.4358 0.2298 0.2298 0.2369 0.2369 + 0.2085 0.1478 0.1008 0.0485 0.0485 0.0333 0.0333 0.0461 0.0272 0.0272 + 0.0074 0.0239 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906048 + -V(xc)+E(xc) XCENC = 2.12790276 + PAW double counting = 1.09554403 -1.14867016 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060108 + --------------------------------------------------- + free energy TOTEN = -17.44488493 eV + + energy without entropy = -17.44488493 + + +----------------------------------------- Iteration 3( 35) --------------------------------------- + + + POT+DIJ: cpu time 0.5013: real time 0.5049 + HAMIL1: cpu time 2.9760: real time 3.0011 + LRDIAG: cpu time 1.7114: real time 1.7240 + LRDIIS: cpu time 11.2914: real time 11.3742 + LRDIAG: cpu time 1.6501: real time 1.6614 + MIXING: cpu time 0.0365: real time 0.0368 + -------------------------------------------- + LOOP: cpu time 18.7959: real time 18.9367 + + Broyden mixing: + rms(total) = 0.13935E-05 rms(broyden)= 0.13844E-05 + rms(prec ) = 0.16193E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7207 + 3.0094 2.7518 2.5102 2.0974 1.4791 1.4791 1.4694 1.0412 1.0412 1.0656 + 0.9000 0.9000 0.7163 0.6065 0.5173 0.4039 0.2671 0.2671 0.2292 0.2292 + 0.1925 0.1281 0.1077 0.0596 0.0517 0.0517 0.0325 0.0325 0.0074 0.0308 + 0.0308 0.0311 0.0451 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906047 + -V(xc)+E(xc) XCENC = 2.12790273 + PAW double counting = 1.09554383 -1.14867000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054773 + --------------------------------------------------- + free energy TOTEN = -17.44483165 eV + + energy without entropy = -17.44483165 + + +----------------------------------------- Iteration 3( 36) --------------------------------------- + + + POT+DIJ: cpu time 0.4997: real time 0.5034 + HAMIL1: cpu time 2.9799: real time 3.0037 + LRDIAG: cpu time 1.6998: real time 1.7120 + LRDIIS: cpu time 11.2525: real time 11.3467 + LRDIAG: cpu time 1.6644: real time 1.6752 + MIXING: cpu time 0.0379: real time 0.0382 + -------------------------------------------- + LOOP: cpu time 18.7358: real time 18.8859 + + Broyden mixing: + rms(total) = 0.21286E-05 rms(broyden)= 0.21225E-05 + rms(prec ) = 0.25397E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.7014 + 3.0095 2.7533 2.5194 2.1013 1.4721 1.4721 1.4088 1.1061 1.0407 1.0407 + 0.8982 0.8982 0.7105 0.5722 0.5722 0.4188 0.2604 0.2604 0.2281 0.2281 + 0.1871 0.1200 0.1200 0.0699 0.0565 0.0565 0.0466 0.0324 0.0324 0.0074 + 0.0326 0.0326 0.0418 0.0418 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906048 + -V(xc)+E(xc) XCENC = 2.12790274 + PAW double counting = 1.09554403 -1.14867014 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060278 + --------------------------------------------------- + free energy TOTEN = -17.44488661 eV + + energy without entropy = -17.44488661 + + +----------------------------------------- Iteration 3( 37) --------------------------------------- + + + POT+DIJ: cpu time 0.5041: real time 0.5079 + HAMIL1: cpu time 2.9873: real time 3.0085 + LRDIAG: cpu time 1.7023: real time 1.7135 + LRDIIS: cpu time 11.3154: real time 11.3885 + LRDIAG: cpu time 1.6809: real time 1.6918 + MIXING: cpu time 0.0418: real time 0.0421 + -------------------------------------------- + LOOP: cpu time 18.8278: real time 18.9529 + + Broyden mixing: + rms(total) = 0.13524E-05 rms(broyden)= 0.13428E-05 + rms(prec ) = 0.15712E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6819 + 3.0091 2.7524 2.5184 2.1004 1.4540 1.4540 1.4064 1.1271 1.0410 1.0410 + 0.8996 0.8996 0.7103 0.5742 0.5742 0.4277 0.2533 0.2533 0.2281 0.2281 + 0.1852 0.1216 0.1216 0.0595 0.0595 0.0441 0.0441 0.0334 0.0334 0.0508 + 0.0447 0.0447 0.0328 0.0328 0.0074 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906048 + -V(xc)+E(xc) XCENC = 2.12790273 + PAW double counting = 1.09554412 -1.14867024 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054838 + --------------------------------------------------- + free energy TOTEN = -17.44483226 eV + + energy without entropy = -17.44483226 + + +----------------------------------------- Iteration 3( 38) --------------------------------------- + + + POT+DIJ: cpu time 0.4435: real time 0.4470 + HAMIL1: cpu time 2.9867: real time 3.0072 + LRDIAG: cpu time 1.7181: real time 1.7294 + LRDIIS: cpu time 11.3759: real time 11.4512 + LRDIAG: cpu time 1.6672: real time 1.6781 + MIXING: cpu time 0.0403: real time 0.0406 + -------------------------------------------- + LOOP: cpu time 18.8309: real time 18.9712 + + Broyden mixing: + rms(total) = 0.19931E-05 rms(broyden)= 0.19872E-05 + rms(prec ) = 0.23981E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6635 + 3.0090 2.7530 2.5177 2.1002 1.4492 1.4492 1.4032 1.1345 1.0411 1.0411 + 0.8995 0.8995 0.7093 0.5788 0.5788 0.4269 0.2470 0.2470 0.2311 0.2311 + 0.1850 0.1225 0.1225 0.0610 0.0610 0.0510 0.0510 0.0442 0.0324 0.0324 + 0.0333 0.0333 0.0426 0.0426 0.0074 0.0146 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906048 + -V(xc)+E(xc) XCENC = 2.12790274 + PAW double counting = 1.09554392 -1.14867011 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060271 + --------------------------------------------------- + free energy TOTEN = -17.44488665 eV + + energy without entropy = -17.44488665 + + +----------------------------------------- Iteration 3( 39) --------------------------------------- + + + POT+DIJ: cpu time 0.4720: real time 0.4755 + HAMIL1: cpu time 2.9965: real time 3.0177 + LRDIAG: cpu time 1.7008: real time 1.7136 + LRDIIS: cpu time 11.2753: real time 11.3566 + LRDIAG: cpu time 1.6648: real time 1.6756 + MIXING: cpu time 0.0470: real time 0.0473 + -------------------------------------------- + LOOP: cpu time 18.7647: real time 18.8998 + + Broyden mixing: + rms(total) = 0.15033E-05 rms(broyden)= 0.14953E-05 + rms(prec ) = 0.17047E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6496 + 3.0106 2.7496 2.5308 2.1016 1.4799 1.4799 1.3569 1.1502 1.0397 1.0397 + 0.8990 0.8990 0.7063 0.5839 0.5839 0.4127 0.2741 0.2741 0.2164 0.2164 + 0.1839 0.1179 0.1179 0.0678 0.0678 0.0566 0.0566 0.0572 0.0452 0.0320 + 0.0320 0.0074 0.0347 0.0347 0.0414 0.0414 0.0346 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906048 + -V(xc)+E(xc) XCENC = 2.12790273 + PAW double counting = 1.09554372 -1.14866988 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054950 + --------------------------------------------------- + free energy TOTEN = -17.44483341 eV + + energy without entropy = -17.44483341 + + +----------------------------------------- Iteration 3( 40) --------------------------------------- + + + POT+DIJ: cpu time 0.5033: real time 0.5070 + HAMIL1: cpu time 2.9837: real time 3.0052 + LRDIAG: cpu time 1.6957: real time 1.7079 + LRDIIS: cpu time 11.3902: real time 11.4743 + LRDIAG: cpu time 1.6538: real time 1.6645 + MIXING: cpu time 0.0439: real time 0.0442 + -------------------------------------------- + LOOP: cpu time 18.8870: real time 19.0247 + + Broyden mixing: + rms(total) = 0.19293E-05 rms(broyden)= 0.19230E-05 + rms(prec ) = 0.23198E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6334 + 3.0103 2.7524 2.5257 2.1004 1.4629 1.4629 1.3630 1.1644 1.0403 1.0403 + 0.8996 0.8996 0.7065 0.5864 0.5864 0.4220 0.2706 0.2706 0.2165 0.2165 + 0.1848 0.1172 0.1172 0.0689 0.0689 0.0555 0.0555 0.0521 0.0424 0.0424 + 0.0320 0.0320 0.0074 0.0350 0.0350 0.0428 0.0428 0.0397 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906052 + -V(xc)+E(xc) XCENC = 2.12790279 + PAW double counting = 1.09554387 -1.14866997 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060199 + --------------------------------------------------- + free energy TOTEN = -17.44488582 eV + + energy without entropy = -17.44488582 + + +----------------------------------------- Iteration 3( 41) --------------------------------------- + + + POT+DIJ: cpu time 0.4974: real time 0.5011 + HAMIL1: cpu time 2.9609: real time 2.9853 + LRDIAG: cpu time 1.6392: real time 1.6496 + LRDIIS: cpu time 11.4155: real time 11.4983 + LRDIAG: cpu time 1.6674: real time 1.6784 + MIXING: cpu time 0.0466: real time 0.0470 + -------------------------------------------- + LOOP: cpu time 18.8284: real time 18.9664 + + Broyden mixing: + rms(total) = 0.14236E-05 rms(broyden)= 0.14150E-05 + rms(prec ) = 0.16422E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6180 + 3.0100 2.7528 2.5240 2.0996 1.4664 1.4664 1.3808 1.1502 1.0401 1.0401 + 0.8998 0.8998 0.7086 0.5808 0.5808 0.4303 0.2728 0.2728 0.2114 0.2114 + 0.1882 0.1168 0.1168 0.0712 0.0712 0.0593 0.0593 0.0557 0.0392 0.0392 + 0.0319 0.0319 0.0074 0.0354 0.0354 0.0326 0.0326 0.0397 0.0397 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906051 + -V(xc)+E(xc) XCENC = 2.12790278 + PAW double counting = 1.09554381 -1.14866996 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054900 + --------------------------------------------------- + free energy TOTEN = -17.44483288 eV + + energy without entropy = -17.44483288 + + +----------------------------------------- Iteration 3( 42) --------------------------------------- + + + POT+DIJ: cpu time 0.5001: real time 0.5045 + HAMIL1: cpu time 2.9875: real time 3.0132 + LRDIAG: cpu time 1.7016: real time 1.7129 + LRDIIS: cpu time 11.3723: real time 11.4540 + LRDIAG: cpu time 1.6246: real time 1.6349 + MIXING: cpu time 0.0516: real time 0.0520 + -------------------------------------------- + LOOP: cpu time 18.8695: real time 19.0083 + + Broyden mixing: + rms(total) = 0.19049E-05 rms(broyden)= 0.18988E-05 + rms(prec ) = 0.22723E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.6054 + 3.0130 2.7449 2.5386 2.1008 1.5069 1.5069 1.3207 1.1626 1.0383 1.0383 + 0.8996 0.8996 0.7095 0.5814 0.5814 0.4191 0.2711 0.2711 0.2183 0.2183 + 0.1901 0.1139 0.1139 0.0770 0.0770 0.0609 0.0609 0.0481 0.0476 0.0476 + 0.0376 0.0320 0.0320 0.0074 0.0356 0.0356 0.0404 0.0404 0.0424 0.0352 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906051 + -V(xc)+E(xc) XCENC = 2.12790278 + PAW double counting = 1.09554403 -1.14867015 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060203 + --------------------------------------------------- + free energy TOTEN = -17.44488588 eV + + energy without entropy = -17.44488588 + + +----------------------------------------- Iteration 3( 43) --------------------------------------- + + + POT+DIJ: cpu time 0.4968: real time 0.5005 + HAMIL1: cpu time 3.0033: real time 3.0241 + LRDIAG: cpu time 1.6968: real time 1.7075 + LRDIIS: cpu time 11.4047: real time 11.4813 + LRDIAG: cpu time 1.6812: real time 1.6925 + MIXING: cpu time 0.0603: real time 0.0607 + -------------------------------------------- + LOOP: cpu time 18.9421: real time 19.0705 + + Broyden mixing: + rms(total) = 0.14276E-05 rms(broyden)= 0.14197E-05 + rms(prec ) = 0.16391E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5918 + 3.0130 2.7450 2.5398 2.1014 1.5121 1.5121 1.3283 1.1505 1.0383 1.0383 + 0.8996 0.8996 0.7100 0.5791 0.5791 0.4275 0.2628 0.2628 0.2249 0.2249 + 0.1910 0.1130 0.1130 0.0772 0.0772 0.0612 0.0612 0.0481 0.0437 0.0437 + 0.0388 0.0388 0.0320 0.0320 0.0074 0.0355 0.0355 0.0435 0.0435 0.0451 + 0.0347 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906053 + -V(xc)+E(xc) XCENC = 2.12790281 + PAW double counting = 1.09554442 -1.14867052 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054759 + --------------------------------------------------- + free energy TOTEN = -17.44483140 eV + + energy without entropy = -17.44483140 + + +----------------------------------------- Iteration 3( 44) --------------------------------------- + + + POT+DIJ: cpu time 0.4970: real time 0.5008 + HAMIL1: cpu time 2.9899: real time 3.0106 + LRDIAG: cpu time 1.7182: real time 1.7296 + LRDIIS: cpu time 11.3820: real time 11.4565 + LRDIAG: cpu time 1.6822: real time 1.6932 + MIXING: cpu time 0.0540: real time 0.0543 + -------------------------------------------- + LOOP: cpu time 18.9098: real time 19.0364 + + Broyden mixing: + rms(total) = 0.21694E-05 rms(broyden)= 0.21642E-05 + rms(prec ) = 0.25051E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5782 + 3.0130 2.7454 2.5373 2.0993 1.5112 1.5112 1.3567 1.1308 1.0384 1.0384 + 0.8994 0.8994 0.7097 0.5769 0.5769 0.4241 0.2656 0.2656 0.2238 0.2238 + 0.1911 0.1134 0.1134 0.0785 0.0785 0.0627 0.0627 0.0486 0.0486 0.0413 + 0.0370 0.0370 0.0319 0.0319 0.0074 0.0358 0.0358 0.0404 0.0404 0.0194 + 0.0424 0.0374 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906053 + -V(xc)+E(xc) XCENC = 2.12790282 + PAW double counting = 1.09554337 -1.14866950 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060126 + --------------------------------------------------- + free energy TOTEN = -17.44488510 eV + + energy without entropy = -17.44488510 + + +----------------------------------------- Iteration 3( 45) --------------------------------------- + + + POT+DIJ: cpu time 0.5021: real time 0.5057 + HAMIL1: cpu time 2.9891: real time 3.0094 + LRDIAG: cpu time 1.7248: real time 1.7363 + LRDIIS: cpu time 11.5495: real time 11.6255 + LRDIAG: cpu time 1.6017: real time 1.6122 + MIXING: cpu time 0.0562: real time 0.0567 + -------------------------------------------- + LOOP: cpu time 19.0146: real time 19.1417 + + Broyden mixing: + rms(total) = 0.14640E-05 rms(broyden)= 0.14565E-05 + rms(prec ) = 0.16674E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5656 + 3.0127 2.7443 2.5376 2.0979 1.5048 1.5048 1.3604 1.1350 1.0384 1.0384 + 0.9006 0.9006 0.7098 0.5781 0.5781 0.4226 0.2634 0.2634 0.2241 0.2241 + 0.1933 0.1131 0.1131 0.0800 0.0800 0.0631 0.0631 0.0503 0.0453 0.0453 + 0.0372 0.0372 0.0319 0.0319 0.0232 0.0358 0.0358 0.0412 0.0412 0.0416 + 0.0416 0.0284 0.0074 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906053 + -V(xc)+E(xc) XCENC = 2.12790282 + PAW double counting = 1.09554362 -1.14866978 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054954 + --------------------------------------------------- + free energy TOTEN = -17.44483342 eV + + energy without entropy = -17.44483342 + + +----------------------------------------- Iteration 3( 46) --------------------------------------- + + + POT+DIJ: cpu time 0.4887: real time 0.4923 + HAMIL1: cpu time 2.9634: real time 2.9835 + LRDIAG: cpu time 1.7044: real time 1.7157 + LRDIIS: cpu time 11.4663: real time 11.5422 + LRDIAG: cpu time 1.5888: real time 1.5988 + MIXING: cpu time 0.0584: real time 0.0589 + -------------------------------------------- + LOOP: cpu time 18.8456: real time 18.9712 + + Broyden mixing: + rms(total) = 0.19868E-05 rms(broyden)= 0.19813E-05 + rms(prec ) = 0.23306E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5536 + 3.0122 2.7454 2.5370 2.0977 1.5044 1.5044 1.3708 1.1313 1.0384 1.0384 + 0.9011 0.9011 0.7106 0.5755 0.5755 0.4196 0.2679 0.2679 0.2244 0.2244 + 0.1933 0.1115 0.1115 0.0815 0.0815 0.0638 0.0638 0.0511 0.0441 0.0441 + 0.0409 0.0409 0.0318 0.0318 0.0187 0.0187 0.0074 0.0357 0.0357 0.0430 + 0.0430 0.0432 0.0432 0.0312 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906054 + -V(xc)+E(xc) XCENC = 2.12790283 + PAW double counting = 1.09554426 -1.14867039 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060188 + --------------------------------------------------- + free energy TOTEN = -17.44488573 eV + + energy without entropy = -17.44488573 + + +----------------------------------------- Iteration 3( 47) --------------------------------------- + + + POT+DIJ: cpu time 0.4682: real time 0.4716 + HAMIL1: cpu time 2.6497: real time 2.6671 + LRDIAG: cpu time 1.5857: real time 1.5959 + LRDIIS: cpu time 10.6911: real time 10.7604 + LRDIAG: cpu time 1.6917: real time 1.7029 + MIXING: cpu time 0.0617: real time 0.0622 + -------------------------------------------- + LOOP: cpu time 17.7348: real time 17.8513 + + Broyden mixing: + rms(total) = 0.14384E-05 rms(broyden)= 0.14309E-05 + rms(prec ) = 0.16597E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4726 + 3.0067 2.8339 2.5207 2.0145 1.6414 1.2457 0.7929 0.7929 0.6912 0.5788 + 0.3345 0.3161 0.3161 0.2414 0.2414 0.1932 0.1097 0.1097 0.0829 0.0829 + 0.0646 0.0646 0.0660 0.0491 0.0491 0.0360 0.0360 0.0382 0.0382 0.0458 + 0.0400 0.0255 0.0255 0.0320 0.0320 0.0318 0.0318 0.0079 0.0218 0.0218 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906054 + -V(xc)+E(xc) XCENC = 2.12790282 + PAW double counting = 1.09554346 -1.14866963 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054970 + --------------------------------------------------- + free energy TOTEN = -17.44483359 eV + + energy without entropy = -17.44483359 + + +----------------------------------------- Iteration 3( 48) --------------------------------------- + + + POT+DIJ: cpu time 0.5005: real time 0.5043 + HAMIL1: cpu time 2.9880: real time 3.0094 + LRDIAG: cpu time 1.7095: real time 1.7208 + LRDIIS: cpu time 11.3126: real time 11.3878 + LRDIAG: cpu time 1.6792: real time 1.6905 + MIXING: cpu time 0.0504: real time 0.0508 + -------------------------------------------- + LOOP: cpu time 18.8235: real time 18.9517 + + Broyden mixing: + rms(total) = 0.20328E-05 rms(broyden)= 0.20275E-05 + rms(prec ) = 0.23598E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4622 + 3.0068 2.8340 2.5169 2.0196 1.6451 1.2469 0.7932 0.7932 0.6953 0.5709 + 0.3423 0.3423 0.3279 0.2322 0.2322 0.1927 0.1050 0.1050 0.0790 0.0790 + 0.0623 0.0623 0.0587 0.0587 0.0506 0.0411 0.0404 0.0404 0.0365 0.0365 + 0.0310 0.0427 0.0427 0.0406 0.0095 0.0319 0.0319 0.0243 0.0243 0.0079 + 0.0159 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906065 + -V(xc)+E(xc) XCENC = 2.12790308 + PAW double counting = 1.09554440 -1.14867043 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060451 + --------------------------------------------------- + free energy TOTEN = -17.44488812 eV + + energy without entropy = -17.44488812 + + +----------------------------------------- Iteration 3( 49) --------------------------------------- + + + POT+DIJ: cpu time 0.4976: real time 0.5017 + HAMIL1: cpu time 2.9858: real time 3.0065 + LRDIAG: cpu time 1.6931: real time 1.7044 + LRDIIS: cpu time 11.4114: real time 11.5210 + LRDIAG: cpu time 1.6694: real time 1.6875 + MIXING: cpu time 0.0573: real time 0.0577 + -------------------------------------------- + LOOP: cpu time 18.9035: real time 19.0726 + + Broyden mixing: + rms(total) = 0.14152E-05 rms(broyden)= 0.14079E-05 + rms(prec ) = 0.16380E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4516 + 3.0076 2.8332 2.5175 2.0196 1.6454 1.2479 0.7938 0.7938 0.6953 0.5718 + 0.3396 0.3396 0.3277 0.2334 0.2334 0.1928 0.1054 0.1054 0.0799 0.0799 + 0.0626 0.0626 0.0597 0.0597 0.0439 0.0439 0.0523 0.0368 0.0368 0.0403 + 0.0403 0.0371 0.0305 0.0403 0.0106 0.0106 0.0320 0.0320 0.0245 0.0245 + 0.0082 0.0168 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906065 + -V(xc)+E(xc) XCENC = 2.12790308 + PAW double counting = 1.09554385 -1.14867000 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054911 + --------------------------------------------------- + free energy TOTEN = -17.44483283 eV + + energy without entropy = -17.44483283 + + +----------------------------------------- Iteration 3( 50) --------------------------------------- + + + POT+DIJ: cpu time 0.4983: real time 0.5022 + HAMIL1: cpu time 2.9662: real time 2.9868 + LRDIAG: cpu time 1.6494: real time 1.6624 + LRDIIS: cpu time 11.5377: real time 11.6198 + LRDIAG: cpu time 1.6710: real time 1.6828 + MIXING: cpu time 0.0553: real time 0.0557 + -------------------------------------------- + LOOP: cpu time 18.9779: real time 19.1142 + + Broyden mixing: + rms(total) = 0.19412E-05 rms(broyden)= 0.19361E-05 + rms(prec ) = 0.22625E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4419 + 3.0074 2.8327 2.5160 2.0197 1.6451 1.2477 0.7938 0.7938 0.6947 0.5705 + 0.3414 0.3414 0.3278 0.2313 0.2313 0.1928 0.1063 0.1063 0.0807 0.0807 + 0.0632 0.0632 0.0622 0.0622 0.0451 0.0451 0.0539 0.0370 0.0370 0.0405 + 0.0405 0.0346 0.0399 0.0291 0.0187 0.0187 0.0321 0.0321 0.0248 0.0248 + 0.0175 0.0098 0.0082 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906065 + -V(xc)+E(xc) XCENC = 2.12790309 + PAW double counting = 1.09554399 -1.14867013 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060234 + --------------------------------------------------- + free energy TOTEN = -17.44488605 eV + + energy without entropy = -17.44488605 + + +----------------------------------------- Iteration 3( 51) --------------------------------------- + + + POT+DIJ: cpu time 0.5033: real time 0.5071 + HAMIL1: cpu time 2.9773: real time 2.9984 + LRDIAG: cpu time 1.7127: real time 1.7253 + LRDIIS: cpu time 11.3658: real time 11.4461 + LRDIAG: cpu time 1.6743: real time 1.6851 + MIXING: cpu time 0.0556: real time 0.0560 + -------------------------------------------- + LOOP: cpu time 18.8852: real time 19.0185 + + Broyden mixing: + rms(total) = 0.14550E-05 rms(broyden)= 0.14482E-05 + rms(prec ) = 0.16749E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4333 + 3.0073 2.8326 2.5128 2.0214 1.6410 1.2592 0.7939 0.7939 0.6990 0.5686 + 0.3373 0.3373 0.3269 0.2336 0.2336 0.1907 0.1084 0.1084 0.0745 0.0778 + 0.0778 0.0642 0.0642 0.0592 0.0470 0.0470 0.0531 0.0348 0.0348 0.0368 + 0.0368 0.0413 0.0413 0.0350 0.0312 0.0393 0.0320 0.0320 0.0252 0.0252 + 0.0181 0.0078 0.0134 0.0070 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906065 + -V(xc)+E(xc) XCENC = 2.12790308 + PAW double counting = 1.09554377 -1.14866990 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99054903 + --------------------------------------------------- + free energy TOTEN = -17.44483274 eV + + energy without entropy = -17.44483274 + + +----------------------------------------- Iteration 3( 52) --------------------------------------- + + + POT+DIJ: cpu time 0.4996: real time 0.5033 + HAMIL1: cpu time 2.9767: real time 3.0002 + LRDIAG: cpu time 1.6833: real time 1.6956 + LRDIIS: cpu time 11.5910: real time 11.6690 + LRDIAG: cpu time 1.6806: real time 1.6912 + MIXING: cpu time 0.0651: real time 0.0655 + -------------------------------------------- + LOOP: cpu time 19.0764: real time 19.2095 + + Broyden mixing: + rms(total) = 0.18305E-05 rms(broyden)= 0.18251E-05 + rms(prec ) = 0.21562E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.2731 + 2.6853 1.8379 1.8379 1.0364 0.4442 0.3999 0.3999 0.2403 0.2403 0.2228 + 0.2228 0.1323 0.0840 0.0946 0.0653 0.0653 0.0737 0.0737 0.0552 0.0577 + 0.0577 0.0472 0.0472 0.0445 0.0445 0.0391 0.0337 0.0337 0.0245 0.0227 + 0.0227 0.0392 0.0392 0.0064 0.0188 0.0188 0.0383 0.0347 0.0293 0.0131 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906066 + -V(xc)+E(xc) XCENC = 2.12790310 + PAW double counting = 1.09554376 -1.14866996 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060000 + --------------------------------------------------- + free energy TOTEN = -17.44488376 eV + + energy without entropy = -17.44488376 + + +----------------------------------------- Iteration 3( 53) --------------------------------------- + + + POT+DIJ: cpu time 0.4961: real time 0.4997 + HAMIL1: cpu time 2.9773: real time 2.9992 + LRDIAG: cpu time 1.7051: real time 1.7158 + LRDIIS: cpu time 11.4848: real time 11.5727 + LRDIAG: cpu time 1.6429: real time 1.6631 + MIXING: cpu time 0.0524: real time 0.0528 + -------------------------------------------- + LOOP: cpu time 18.9713: real time 19.1208 + + Broyden mixing: + rms(total) = 0.17687E-05 rms(broyden)= 0.17629E-05 + rms(prec ) = 0.19979E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.2677 + 2.6887 1.8572 1.8572 1.0347 0.4424 0.4093 0.4093 0.2426 0.2426 0.2098 + 0.2098 0.1450 0.0939 0.0768 0.0656 0.0656 0.0689 0.0689 0.0629 0.0629 + 0.0545 0.0474 0.0474 0.0477 0.0477 0.0398 0.0343 0.0343 0.0309 0.0204 + 0.0204 0.0107 0.0107 0.0302 0.0302 0.0127 0.0127 0.0380 0.0380 0.0338 + 0.0180 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906058 + -V(xc)+E(xc) XCENC = 2.12790299 + PAW double counting = 1.09554376 -1.14866994 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99055029 + --------------------------------------------------- + free energy TOTEN = -17.44483407 eV + + energy without entropy = -17.44483407 + + +----------------------------------------- Iteration 3( 54) --------------------------------------- + + + POT+DIJ: cpu time 0.5048: real time 0.5088 + HAMIL1: cpu time 2.9774: real time 2.9990 + LRDIAG: cpu time 1.7109: real time 1.7218 + LRDIIS: cpu time 11.5554: real time 11.6801 + LRDIAG: cpu time 1.6126: real time 1.6226 + MIXING: cpu time 0.0558: real time 0.0563 + -------------------------------------------- + LOOP: cpu time 19.0080: real time 19.1836 + + Broyden mixing: + rms(total) = 0.17864E-05 rms(broyden)= 0.17805E-05 + rms(prec ) = 0.21134E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.2625 + 2.6886 1.8639 1.8639 1.0345 0.4424 0.4074 0.4074 0.2407 0.2407 0.2117 + 0.2117 0.1474 0.0841 0.0921 0.0667 0.0667 0.0675 0.0675 0.0640 0.0640 + 0.0536 0.0481 0.0481 0.0473 0.0473 0.0394 0.0339 0.0339 0.0289 0.0217 + 0.0217 0.0262 0.0262 0.0418 0.0418 0.0269 0.0269 0.0340 0.0046 0.0079 + 0.0135 0.0189 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + -Hartree energ DENC = -1.52906058 + -V(xc)+E(xc) XCENC = 2.12790299 + PAW double counting = 1.09554370 -1.14866982 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -17.99060337 + --------------------------------------------------- + free energy TOTEN = -17.44488708 eV + + energy without entropy = -17.44488708 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 36.908 + dielectric tensor component 3 : -0.000 -0.000 6.372 + + +-------------------------------------------------------------------------------------------------------- + + + FORLOC: cpu time 0.0914: real time 0.0918 + FORNL : cpu time 2.0844: real time 2.0980 + STRESS: cpu time 6.2661: real time 6.3162 + FORCOR: cpu time 0.3140: real time 0.3173 + OFIELD: cpu time 0.0010: real time 0.0010 + FORLOC: cpu time 0.0923: real time 0.0927 + FORNL : cpu time 2.1171: real time 2.1316 + STRESS: cpu time 6.2756: real time 6.3183 + FORCOR: cpu time 0.3097: real time 0.3119 + OFIELD: cpu time 0.0021: real time 0.0021 + FORNLD: cpu time 6.6828: real time 6.7310 + + PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) + ----------------------------------------------------------------------------- + -0.00622 0.00001 -0.00003 ( -0.00001 -0.00000 -0.00000) + -0.00004 -0.00611 -0.00009 ( -0.00000 0.00000 -0.00000) + 0.00011 -0.00011 0.01590 ( -0.00000 -0.00000 -0.00001) + + PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) + ----------------------------------------------------------------------------- + -0.00008 0.00000 -0.00000 + -0.00000 -0.00008 -0.00000 + 0.00000 -0.00000 0.00020 + + + POSITION 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23181. kBytes + one-center: 1679. kBytes + wavefun : 181382. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 2803.347 + User time (sec): 2732.375 + System time (sec): 70.972 + Elapsed time (sec): 2824.255 + + Maximum memory used (kb): 1071748. + Average memory used (kb): N/A + + Minor page faults: 1236788 + Major page faults: 1172 + Voluntary context switches: 4060 diff --git a/test/tests/test_polarizability.py b/test/tests/test_polarizability.py index 4d66ba1..2c6fd8c 100644 --- a/test/tests/test_polarizability.py +++ b/test/tests/test_polarizability.py @@ -11,6 +11,8 @@ from ramannoodle.polarizability.interpolation import InterpolationPolarizabilityModel from ramannoodle.io.vasp import read_structural_symmetry_from_outcar from ramannoodle.exceptions import InvalidDOFException +from ramannoodle.symmetry import StructuralSymmetry +from ramannoodle import io # pylint: disable=protected-access @@ -77,20 +79,69 @@ def test_overspecified_dof( assert "should not be specified" in str(error.value) -def test_get_polarizability() -> None: +@pytest.mark.parametrize( + "outcar_symmetry_fixture,ref_eps,to_add,additional_references", + [ + ( + "test/data/TiO2/PHONON_OUTCAR", + "test/data/TiO2/ref_OUTCAR", + [ + ["test/data/TiO2/Ti5_0.1z_OUTCAR", "test/data/TiO2/Ti5_0.2z_OUTCAR"], + ["test/data/TiO2/Ti5_0.1x_OUTCAR", "test/data/TiO2/Ti5_0.2x_OUTCAR"], + [ + "test/data/TiO2/O43_0.1z_OUTCAR", + "test/data/TiO2/O43_0.2z_OUTCAR", + "test/data/TiO2/O43_m0.1z_OUTCAR", + "test/data/TiO2/O43_m0.2z_OUTCAR", + ], + [ + "test/data/TiO2/O43_0.1x_OUTCAR", + "test/data/TiO2/O43_0.2x_OUTCAR", + ], + [ + "test/data/TiO2/O43_0.1y_OUTCAR", + "test/data/TiO2/O43_0.2y_OUTCAR", + ], + ], + [ + "test/data/TiO2/Ti5_m0.2z_OUTCAR", + "test/data/TiO2/Ti5_m0.1z_OUTCAR", + "test/data/TiO2/O43_m0.1x_OUTCAR", + "test/data/TiO2/O43_m0.2x_OUTCAR", + "test/data/TiO2/O43_m0.1y_OUTCAR", + "test/data/TiO2/O43_m0.2y_OUTCAR", + ], + ), + ], + indirect=["outcar_symmetry_fixture"], +) +def test_get_polarizability( + outcar_symmetry_fixture: StructuralSymmetry, + ref_eps: str, + to_add: list[str], + additional_references: list[str], +) -> None: """Test.""" - symmetry = read_structural_symmetry_from_outcar( - Path("test/data/TiO2/PHONON_OUTCAR") + symmetry = outcar_symmetry_fixture + _, polarizability = io.read_positions_and_polarizability( + ref_eps, file_format="outcar" ) - model = InterpolationPolarizabilityModel(symmetry, np.diag([2, 2, 2])) - displacement = symmetry._fractional_positions * 0 - displacement[0][0] = 1 - amplitudes = np.array([0.01]) - polarizabilities = np.array([[[2.0, 1.0, 0.0], [1.0, 2.0, 0.0], [0.0, 0.0, 2.0]]]) - model.add_dof(displacement, amplitudes, polarizabilities, 1) + model = InterpolationPolarizabilityModel(symmetry, polarizability) + for outcar_path_list in to_add: + model.add_dof_from_files( + outcar_path_list, file_format="outcar", interpolation_order=2 + ) - test_cartesian_displacement = displacement * amplitudes[0] - assert np.isclose( - polarizabilities[0], - model.get_polarizability(test_cartesian_displacement), - ).all() + # Tests + total_outcar_paths = additional_references + for outcar_path in to_add: + total_outcar_paths += outcar_path + for outcar_path in total_outcar_paths: + positions, known_polarizability = io.read_positions_and_polarizability( + outcar_path, file_format="outcar" + ) + cartesian_displacement = symmetry.get_cartesian_displacement( + positions - symmetry.get_fractional_positions() + ) + model_polarizability = model.get_polarizability(cartesian_displacement) + assert np.isclose(model_polarizability, known_polarizability, atol=1e-4).all() diff --git a/test/tests/test_symmetry.py b/test/tests/test_symmetry.py index 7bd28a6..54c570c 100644 --- a/test/tests/test_symmetry.py +++ b/test/tests/test_symmetry.py @@ -1,7 +1,5 @@ """Testing for symmetry-related routines.""" -from pathlib import Path - import numpy as np from numpy.typing import NDArray @@ -12,7 +10,7 @@ is_orthogonal_to_all, get_fractional_positions_permutation_matrix, ) -from ramannoodle.io.vasp import read_structural_symmetry_from_outcar +from ramannoodle.symmetry import StructuralSymmetry @pytest.mark.parametrize( @@ -50,24 +48,24 @@ def test_check_orthogonal( @pytest.mark.parametrize( - "outcar_path_fixture, known_nonequivalent_atoms," + "outcar_symmetry_fixture, known_nonequivalent_atoms," "known_orthogonal_displacements, known_displacements_shape", [ ("test/data/TiO2/PHONON_OUTCAR", 2, 36, [2] * 36), ("test/data/STO_RATTLED_OUTCAR", 135, 1, [1]), ("test/data/LLZO_OUTCAR", 9, 32, [1] * 32), ], - indirect=["outcar_path_fixture"], + indirect=["outcar_symmetry_fixture"], ) def test_structural_symmetry( - outcar_path_fixture: Path, + outcar_symmetry_fixture: StructuralSymmetry, known_nonequivalent_atoms: int, known_orthogonal_displacements: int, known_displacements_shape: list[int], ) -> None: """Test.""" # Equivalent atoms test - symmetry = read_structural_symmetry_from_outcar(outcar_path_fixture) + symmetry = outcar_symmetry_fixture assert symmetry.get_num_nonequivalent_atoms() == known_nonequivalent_atoms # Equivalent displacement test