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pw_MPI.out
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Program PWSCF v.7.2 starts on 7May2023 at 19:35:46
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
Parallel version (MPI), running on 16 processors
MPI processes distributed on 1 nodes
513948 MiB available memory on the printing compute node when the environment starts
Reading input from pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Si.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
R & G space division: proc/nbgrp/npool/nimage = 16
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 72 72 22 1658 1658 284
Max 73 73 23 1663 1663 287
Sum 1165 1165 361 26565 26565 4573
Using Slab Decomposition
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
scf convergence threshold = 2.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 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 (24 have fractional translation)
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= 408
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 > 12.67 MB
Estimated total dynamical RAM > 202.65 MB
Initial potential from superposition of free atoms
starting charge 7.9989, renormalised to 8.0000
Starting wfcs are 8 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.7 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.97E-04, avg # of iterations = 1.5
total cpu time spent up to now is 4.9 secs
total energy = -93.45106343 Ry
estimated scf accuracy < 0.05183704 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.48E-04, avg # of iterations = 1.0
total cpu time spent up to now is 6.3 secs
total energy = -93.45284379 Ry
estimated scf accuracy < 0.00284051 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.55E-05, avg # of iterations = 2.7
total cpu time spent up to now is 8.3 secs
total energy = -93.45360736 Ry
estimated scf accuracy < 0.00010220 Ry
iteration # 4 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.28E-06, avg # of iterations = 4.2
total cpu time spent up to now is 10.7 secs
total energy = -93.45368160 Ry
estimated scf accuracy < 0.00001193 Ry
iteration # 5 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.49E-07, avg # of iterations = 3.6
total cpu time spent up to now is 12.9 secs
total energy = -93.45368694 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 6 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.55E-09, avg # of iterations = 5.3
total cpu time spent up to now is 15.6 secs
total energy = -93.45368726 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 7 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.20E-09, avg # of iterations = 2.0
total cpu time spent up to now is 17.4 secs
total energy = -93.45368729 Ry
estimated scf accuracy < 3.9E-09 Ry
iteration # 8 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.91E-11, avg # of iterations = 4.9
total cpu time spent up to now is 19.9 secs
total energy = -93.45368729 Ry
estimated scf accuracy < 5.3E-10 Ry
iteration # 9 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.58E-12, avg # of iterations = 2.4
total cpu time spent up to now is 21.6 secs
total energy = -93.45368729 Ry
estimated scf accuracy < 5.0E-10 Ry
iteration # 10 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.27E-12, avg # of iterations = 1.0
total cpu time spent up to now is 23.0 secs
total energy = -93.45368729 Ry
estimated scf accuracy < 4.2E-10 Ry
iteration # 11 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.29E-12, avg # of iterations = 2.0
total cpu time spent up to now is 24.9 secs
End of self-consistent calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
highest occupied level (ev): 5.9606
! total energy = -93.45368729 Ry
total all-electron energy = -1160.145417 Ry
estimated scf accuracy < 1.5E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.57213710 Ry
hartree contribution = 1.11908721 Ry
xc contribution = -12.28290474 Ry
ewald contribution = -16.67868425 Ry
one-center paw contrib. = -71.18332262 Ry
convergence has been achieved in 11 iterations
Writing all to output data dir ./pwscf.save/
init_run : 0.47s CPU 1.22s WALL ( 1 calls)
electrons : 11.75s CPU 23.33s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.42s CPU 1.02s WALL ( 1 calls)
potinit : 0.03s CPU 0.06s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.10s WALL ( 1 calls)
Called by electrons:
c_bands : 9.93s CPU 19.76s WALL ( 12 calls)
sum_band : 1.47s CPU 3.02s WALL ( 12 calls)
v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls)
newd : 0.04s CPU 0.05s WALL ( 12 calls)
PAW_pot : 0.30s CPU 0.39s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.17s CPU 0.30s WALL ( 10200 calls)
init_us_2:cp : 0.17s CPU 0.29s WALL ( 10200 calls)
cegterg : 8.68s CPU 17.99s WALL ( 4896 calls)
Called by *egterg:
cdiaghg : 0.21s CPU 0.46s WALL ( 17777 calls)
h_psi : 8.39s CPU 17.63s WALL ( 18593 calls)
s_psi : 0.10s CPU 0.19s WALL ( 18593 calls)
g_psi : 0.01s CPU 0.03s WALL ( 13289 calls)
Called by h_psi:
h_psi:calbec : 0.30s CPU 0.59s WALL ( 18593 calls)
vloc_psi : 7.94s CPU 16.74s WALL ( 18593 calls)
add_vuspsi : 0.12s CPU 0.24s WALL ( 18593 calls)
General routines
calbec : 0.37s CPU 0.72s WALL ( 23489 calls)
fft : 0.01s CPU 0.06s WALL ( 133 calls)
ffts : 0.00s CPU 0.00s WALL ( 12 calls)
fftw : 8.82s CPU 18.74s WALL ( 145652 calls)
Parallel routines
PWSCF : 12.42s CPU 28.42s WALL
This run was terminated on: 19:36:14 7May2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=