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ph_CPU.out
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Program PHONON v.7.2 starts on 8May2023 at 19:31: 6
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
514259 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Reading xml data from directory:
./pwscf.save/
file Si.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1165 1165 361 26565 26565 4573
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions in ./
Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
( 8 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.250000000 0.250000000 -0.250000000
3 0.500000000 -0.500000000 0.500000000
4 0.000000000 0.500000000 0.000000000
5 0.750000000 -0.250000000 0.750000000
6 0.500000000 0.000000000 0.500000000
7 0.000000000 -1.000000000 0.000000000
8 -0.500000000 -1.000000000 0.000000000
Calculation of q = 0.0000000 0.0000000 0.0000000
phonons of Si in Diamond structure
bravais-lattice index = 2
lattice parameter (alat) = 10.3352 a.u.
unit-cell volume = 275.9921 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.33520 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Si 28.0850 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0850 tau( 2) = ( -0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 865.8208 ( 26565 G-vectors) FFT grid: ( 48, 48, 48)
number of k points= 408
PseudoPot. # 1 for Si read from file:
../pseudo/Si.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: c39c59da582df4a0d9f10159256ea34e
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
Mode symmetry, O_h (m-3m) point group:
Electric field:
Dielectric constant
Born effective charges in two ways
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes - To be done
Representation 2 3 modes - To be done
Alpha used in Ewald sum = 2.8000
PHONON : 12.72s CPU 13.36s WALL
Electric Fields Calculation
iter # 1 total cpu time : 242.4 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.820E-08
iter # 2 total cpu time : 355.2 secs av.it.: 11.6
thresh= 2.413E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-09
iter # 3 total cpu time : 465.3 secs av.it.: 11.3
thresh= 5.766E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.116E-10
iter # 4 total cpu time : 572.5 secs av.it.: 10.9
thresh= 1.455E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.244E-12
iter # 5 total cpu time : 680.2 secs av.it.: 10.9
thresh= 1.498E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.136E-15
End of electric fields calculation
Dielectric constant in cartesian axis
( 12.970938302 -0.000000000 -0.000000000 )
( -0.000000000 12.970938302 0.000000000 )
( 0.000000000 0.000000000 12.970938302 )
Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
atom 1 Si Mean Z*: 0.00002
Ex ( 0.00002 0.00000 0.00000 )
Ey ( 0.00000 0.00002 -0.00000 )
Ez ( 0.00000 -0.00000 0.00002 )
atom 2 Si Mean Z*: 0.00002
Ex ( 0.00002 -0.00000 -0.00000 )
Ey ( -0.00000 0.00002 0.00000 )
Ez ( -0.00000 0.00000 0.00002 )
Effective charges Sum: Mean: 0.00004
0.00004 0.00000 -0.00000
0.00000 0.00004 -0.00000
-0.00000 0.00000 0.00004
Effective charges (d Force / dE) in cartesian axis with asr applied:
atom 1 Si Mean Z*: 0.00000
E*x ( 0.00000 0.00000 0.00000 )
E*y ( 0.00000 0.00000 -0.00000 )
E*z ( 0.00000 -0.00000 0.00000 )
atom 2 Si Mean Z*: -0.00000
E*x ( -0.00000 -0.00000 -0.00000 )
E*y ( -0.00000 -0.00000 0.00000 )
E*z ( -0.00000 0.00000 -0.00000 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 831.8 secs av.it.: 5.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.484E-08
iter # 2 total cpu time : 941.6 secs av.it.: 11.2
thresh= 1.218E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.000E-09
iter # 3 total cpu time : 1049.7 secs av.it.: 11.0
thresh= 3.163E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.393E-11
iter # 4 total cpu time : 1154.2 secs av.it.: 10.6
thresh= 8.598E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.198E-12
iter # 5 total cpu time : 1254.6 secs av.it.: 10.0
thresh= 1.788E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.473E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 1344.3 secs av.it.: 5.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.356E-08
iter # 2 total cpu time : 1453.9 secs av.it.: 11.2
thresh= 1.164E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.072E-09
iter # 3 total cpu time : 1561.8 secs av.it.: 11.0
thresh= 3.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.167E-11
iter # 4 total cpu time : 1669.7 secs av.it.: 10.9
thresh= 8.466E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.155E-12
iter # 5 total cpu time : 1769.0 secs av.it.: 9.9
thresh= 2.038E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.404E-16
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Dielectric constant in cartesian axis
( 12.970938302 -0.000000000 -0.000000000 )
( -0.000000000 12.970938302 0.000000000 )
( 0.000000000 0.000000000 12.970938302 )
Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
atom 1 Si Mean Z*: 0.00002
Ex ( 0.00002 0.00000 0.00000 )
Ey ( 0.00000 0.00002 -0.00000 )
Ez ( 0.00000 -0.00000 0.00002 )
atom 2 Si Mean Z*: 0.00002
Ex ( 0.00002 -0.00000 -0.00000 )
Ey ( -0.00000 0.00002 0.00000 )
Ez ( -0.00000 0.00000 0.00002 )
Effective charges Sum: Mean: 0.00004
0.00004 0.00000 -0.00000
0.00000 0.00004 -0.00000
-0.00000 0.00000 0.00004
Effective charges (d Force / dE) in cartesian axis with asr applied:
atom 1 Si Mean Z*: 0.00000
E*x ( 0.00000 0.00000 0.00000 )
E*y ( 0.00000 0.00000 -0.00000 )
E*z ( 0.00000 -0.00000 0.00000 )
atom 2 Si Mean Z*: -0.00000
E*x ( -0.00000 -0.00000 -0.00000 )
E*y ( -0.00000 -0.00000 0.00000 )
E*z ( -0.00000 0.00000 -0.00000 )
Effective charges (d P / du) in cartesian axis
atom 1 Si
Px ( -0.00028 0.00000 -0.00000 )
Py ( 0.00000 -0.00028 -0.00000 )
Pz ( 0.00000 0.00000 -0.00028 )
atom 2 Si
Px ( -0.00028 -0.00000 -0.00000 )
Py ( -0.00000 -0.00028 -0.00000 )
Pz ( -0.00000 -0.00000 -0.00028 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.101962 [THz] = 3.401097 [cm-1]
freq ( 2) = 0.101962 [THz] = 3.401097 [cm-1]
freq ( 3) = 0.101962 [THz] = 3.401097 [cm-1]
freq ( 4) = 15.089772 [THz] = 503.340616 [cm-1]
freq ( 5) = 15.089772 [THz] = 503.340616 [cm-1]
freq ( 6) = 15.089772 [THz] = 503.340616 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1- 3) = 3.4 [cm-1] --> T_1u G_15 G_4- I
freq ( 4- 6) = 503.3 [cm-1] --> T_2g G_25' G_5+ R
Calculation of q = -0.2500000 0.2500000 -0.2500000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1165 1165 379 26565 26565 4909
Using Slab Decomposition
Title:
phonons of Si in Diamond structure
bravais-lattice index = 2
lattice parameter (alat) = 10.3352 a.u.
unit-cell volume = 275.9921 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.335200 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
../pseudo/Si.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: c39c59da582df4a0d9f10159256ea34e
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08500 Si( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
number of k points= 5984
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 26565 G-vectors FFT dimensions: ( 48, 48, 48)
Estimated max dynamical RAM per process > 1.28 GB
The potential is recalculated from file :
./_ph0/pwscf.save/charge-density
Starting wfcs are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 13.5
total cpu time spent up to now is 594.0 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
highest occupied level (ev): 5.9606
phonons of Si in Diamond structure
bravais-lattice index = 2
lattice parameter (alat) = 10.3352 a.u.
unit-cell volume = 275.9921 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.33520 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Si 28.0850 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0850 tau( 2) = ( -0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( -0.2500000 0.2500000 -0.2500000 )
6 Sym.Ops. (no q -> -q+G )
G cutoff = 865.8208 ( 26565 G-vectors) FFT grid: ( 48, 48, 48)
number of k points= 5984
PseudoPot. # 1 for Si read from file:
../pseudo/Si.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: c39c59da582df4a0d9f10159256ea34e
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
Mode symmetry, C_3v (3m) point group:
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes - To be done
Representation 2 1 modes - To be done
Representation 3 2 modes - To be done
Representation 4 2 modes - To be done
Alpha used in Ewald sum = 2.8000
PHONON : 40m48.23s CPU 41m10.32s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 2645.8 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.792E-04
iter # 2 total cpu time : 2875.5 secs av.it.: 9.3
thresh= 1.339E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.751E-03
iter # 3 total cpu time : 3073.2 secs av.it.: 7.7
thresh= 5.245E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.057E-07
iter # 4 total cpu time : 3312.4 secs av.it.: 9.9
thresh= 3.252E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.186E-09
iter # 5 total cpu time : 3552.3 secs av.it.: 9.9
thresh= 9.048E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.916E-10
iter # 6 total cpu time : 3788.4 secs av.it.: 9.7
thresh= 1.979E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.492E-11
iter # 7 total cpu time : 4018.8 secs av.it.: 9.4
thresh= 7.411E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.790E-10
iter # 8 total cpu time : 4228.9 secs av.it.: 8.3
thresh= 1.338E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.284E-12
iter # 9 total cpu time : 4451.4 secs av.it.: 9.0
thresh= 2.299E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.839E-13
iter # 10 total cpu time : 4670.6 secs av.it.: 8.9
thresh= 9.919E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.878E-14
iter # 11 total cpu time : 4903.5 secs av.it.: 9.6
thresh= 1.696E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.562E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 5081.7 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.792E-04
iter # 2 total cpu time : 5311.2 secs av.it.: 9.3
thresh= 1.339E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.751E-03
iter # 3 total cpu time : 5508.9 secs av.it.: 7.7
thresh= 5.245E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.057E-07
iter # 4 total cpu time : 5747.8 secs av.it.: 9.9
thresh= 3.252E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.186E-09
iter # 5 total cpu time : 5987.7 secs av.it.: 9.9
thresh= 9.048E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.916E-10
iter # 6 total cpu time : 6223.8 secs av.it.: 9.7
thresh= 1.979E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.497E-11
iter # 7 total cpu time : 6454.1 secs av.it.: 9.4
thresh= 7.414E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.790E-10
iter # 8 total cpu time : 6664.1 secs av.it.: 8.3
thresh= 1.338E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.282E-12
iter # 9 total cpu time : 6886.5 secs av.it.: 9.0
thresh= 2.298E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.840E-13
iter # 10 total cpu time : 7105.8 secs av.it.: 8.9
thresh= 9.920E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.878E-14
iter # 11 total cpu time : 7338.7 secs av.it.: 9.6
thresh= 1.696E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.562E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 7661.8 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.931E-08
iter # 2 total cpu time : 8187.4 secs av.it.: 11.2
thresh= 1.983E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.090E-09
iter # 3 total cpu time : 8706.5 secs av.it.: 11.0
thresh= 5.559E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.714E-10
iter # 4 total cpu time : 9217.9 secs av.it.: 10.8
thresh= 1.647E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.131E-11
iter # 5 total cpu time : 9699.2 secs av.it.: 10.0
thresh= 3.363E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.014E-14
iter # 6 total cpu time : 10216.8 secs av.it.: 11.0
thresh= 2.004E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.903E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 10542.1 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.930E-08
iter # 2 total cpu time : 11066.0 secs av.it.: 11.1
thresh= 1.983E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.089E-09
iter # 3 total cpu time : 11583.5 secs av.it.: 11.0
thresh= 5.558E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.713E-10
iter # 4 total cpu time : 12093.6 secs av.it.: 10.8
thresh= 1.647E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.131E-11
iter # 5 total cpu time : 12573.7 secs av.it.: 10.0
thresh= 3.363E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.046E-14
iter # 6 total cpu time : 13090.6 secs av.it.: 11.0
thresh= 2.012E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.916E-16
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 8
List of q in the star:
1 -0.250000000 0.250000000 -0.250000000
2 0.250000000 -0.250000000 -0.250000000
3 0.250000000 -0.250000000 0.250000000
4 0.250000000 0.250000000 0.250000000
5 -0.250000000 -0.250000000 -0.250000000
6 -0.250000000 -0.250000000 0.250000000
7 -0.250000000 0.250000000 0.250000000
8 0.250000000 0.250000000 -0.250000000
Diagonalizing the dynamical matrix
q = ( -0.250000000 0.250000000 -0.250000000 )
**************************************************************************
freq ( 1) = 2.848270 [THz] = 95.008069 [cm-1]
freq ( 2) = 2.848270 [THz] = 95.008069 [cm-1]
freq ( 3) = 6.755087 [THz] = 225.325445 [cm-1]
freq ( 4) = 14.222129 [THz] = 474.399157 [cm-1]
freq ( 5) = 14.515421 [THz] = 484.182326 [cm-1]
freq ( 6) = 14.515421 [THz] = 484.182326 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1- 2) = 95.0 [cm-1] --> E L_3
freq ( 3- 3) = 225.3 [cm-1] --> A_1 L_1
freq ( 4- 4) = 474.4 [cm-1] --> A_1 L_1
freq ( 5- 6) = 484.2 [cm-1] --> E L_3
Calculation of q = 0.5000000 -0.5000000 0.5000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1165 1165 397 26565 26565 5161
Using Slab Decomposition
Title:
phonons of Si in Diamond structure
bravais-lattice index = 2
lattice parameter (alat) = 10.3352 a.u.
unit-cell volume = 275.9921 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.335200 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
../pseudo/Si.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: c39c59da582df4a0d9f10159256ea34e
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08500 Si( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
number of k points= 2992
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 26565 G-vectors FFT dimensions: ( 48, 48, 48)
Estimated max dynamical RAM per process > 699.65 MB
The potential is recalculated from file :
./_ph0/pwscf.save/charge-density
Starting wfcs are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 13.5
total cpu time spent up to now is 891.2 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
highest occupied level (ev): 5.9606
phonons of Si in Diamond structure
bravais-lattice index = 2
lattice parameter (alat) = 10.3352 a.u.
unit-cell volume = 275.9921 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.33520 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Si 28.0850 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0850 tau( 2) = ( -0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.5000000 -0.5000000 0.5000000 )
13 Sym.Ops. (with q -> -q+G )
G cutoff = 865.8208 ( 26565 G-vectors) FFT grid: ( 48, 48, 48)
number of k points= 2992
PseudoPot. # 1 for Si read from file:
../pseudo/Si.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: c39c59da582df4a0d9f10159256ea34e
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes - To be done
Representation 2 1 modes - To be done
Representation 3 2 modes - To be done
Representation 4 2 modes - To be done
Alpha used in Ewald sum = 2.8000
PHONON : 3h42m CPU 3h43m WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 13515.8 secs av.it.: 5.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.812E-06
iter # 2 total cpu time : 13637.8 secs av.it.: 10.1
thresh= 1.346E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.640E-06
iter # 3 total cpu time : 13753.3 secs av.it.: 9.4
thresh= 1.281E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.063E-09
iter # 4 total cpu time : 13868.5 secs av.it.: 9.4
thresh= 5.534E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.346E-11
iter # 5 total cpu time : 13975.8 secs av.it.: 8.6
thresh= 9.667E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.131E-13
iter # 6 total cpu time : 14091.3 secs av.it.: 9.5
thresh= 6.427E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.160E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 14182.6 secs av.it.: 6.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.474E-05
iter # 2 total cpu time : 14305.3 secs av.it.: 10.1
thresh= 4.974E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.736E-05
iter # 3 total cpu time : 14418.4 secs av.it.: 9.1
thresh= 8.795E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.008E-08
iter # 4 total cpu time : 14538.7 secs av.it.: 10.0
thresh= 1.004E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.121E-10
iter # 5 total cpu time : 14661.5 secs av.it.: 10.2
thresh= 2.850E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.425E-11
iter # 6 total cpu time : 14780.2 secs av.it.: 9.8
thresh= 6.652E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.874E-13
iter # 7 total cpu time : 14894.8 secs av.it.: 9.3
thresh= 9.420E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.911E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 15059.2 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.592E-08
iter # 2 total cpu time : 15321.5 secs av.it.: 11.1
thresh= 2.568E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.851E-09
iter # 3 total cpu time : 15580.3 secs av.it.: 10.9
thresh= 7.649E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.810E-10
iter # 4 total cpu time : 15828.9 secs av.it.: 10.4
thresh= 1.952E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.246E-11
iter # 5 total cpu time : 16057.8 secs av.it.: 9.4
thresh= 3.529E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.510E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 16215.9 secs av.it.: 5.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.550E-08
iter # 2 total cpu time : 16470.0 secs av.it.: 10.7
thresh= 1.597E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.004E-09
iter # 3 total cpu time : 16718.9 secs av.it.: 10.4
thresh= 4.477E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.302E-11
iter # 4 total cpu time : 16962.0 secs av.it.: 10.1
thresh= 9.112E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.312E-12
iter # 5 total cpu time : 17198.6 secs av.it.: 9.8
thresh= 2.076E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.929E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 4
List of q in the star:
1 0.500000000 -0.500000000 0.500000000
2 0.500000000 0.500000000 0.500000000
3 -0.500000000 0.500000000 0.500000000
4 0.500000000 0.500000000 -0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 -0.500000000 0.500000000 )
**************************************************************************
freq ( 1) = 3.345779 [THz] = 111.603175 [cm-1]
freq ( 2) = 3.345779 [THz] = 111.603175 [cm-1]
freq ( 3) = 11.105523 [THz] = 370.440388 [cm-1]
freq ( 4) = 11.984941 [THz] = 399.774595 [cm-1]
freq ( 5) = 14.311194 [THz] = 477.370041 [cm-1]
freq ( 6) = 14.311194 [THz] = 477.370041 [cm-1]
**************************************************************************
Calculation of q = 0.0000000 0.5000000 0.0000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1165 1165 379 26565 26565 4909
Using Slab Decomposition
Title:
phonons of Si in Diamond structure
bravais-lattice index = 2
lattice parameter (alat) = 10.3352 a.u.
unit-cell volume = 275.9921 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.335200 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
../pseudo/Si.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: c39c59da582df4a0d9f10159256ea34e
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0