mirror of https://gitlab.com/QEF/q-e.git
296 lines
12 KiB
Plaintext
296 lines
12 KiB
Plaintext
|
|
Program PWSCF v.7.1 starts on 29Jul2022 at 16:44:57
|
|
|
|
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 4 processors
|
|
|
|
MPI processes distributed on 1 nodes
|
|
957 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from scf_twochem.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
|
|
|
|
R & G space division: proc/nbgrp/npool/nimage = 4
|
|
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 40 40 15 362 362 82
|
|
Max 41 41 16 366 366 83
|
|
Sum 163 163 61 1459 1459 331
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2000 a.u.
|
|
unit-cell volume = 265.3020 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 12.0000 Ry
|
|
charge density cutoff = 48.0000 Ry
|
|
scf convergence threshold = 1.0E-06
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= SLA PZ NOGX NOGC
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 10.200000 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:
|
|
/home/giovanni/test/test-suite/..//pseudo/Si.pz-vbc.UPF
|
|
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 431 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08600 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= 10 Gaussian smearing, width (Ry)= 0.0100
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
|
|
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
|
|
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
|
|
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
|
|
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
|
|
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
|
|
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
|
|
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
|
|
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
|
|
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
|
|
|
|
Dense grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16)
|
|
|
|
Estimated max dynamical RAM per process > 0.37 MB
|
|
|
|
Estimated total dynamical RAM > 1.49 MB
|
|
---------------------------------2CHEM----------------------------------
|
|
You are performing a constrained density-functional perturbation theory
|
|
employing two chemical potentials, one for electrons and one for holes.
|
|
Please refer to:
|
|
Giovanni Marini, Matteo Calandra
|
|
Lattice dynamics of photoexcited insulators
|
|
constrained density-functional perturbation theory
|
|
Phys. Rev. B 104, 144103 (2021)
|
|
doi:10.1103/PhysRevB.104.144103
|
|
|
|
The conduction manifold is constituted by 4 bands
|
|
0.1000 electrons are placed in the conduction manifold
|
|
---------------------------------2CHEM----------------------------------
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.9990, renormalised to 8.0000
|
|
Starting wfcs are 8 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.0 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 4.2
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.11E-04, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 0.0 secs
|
|
|
|
total energy = -15.79660496 Ry
|
|
estimated scf accuracy < 0.05162410 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.45E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.0 secs
|
|
|
|
total energy = -15.79948938 Ry
|
|
estimated scf accuracy < 0.00172347 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.15E-05, avg # of iterations = 3.6
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -15.79956615 Ry
|
|
estimated scf accuracy < 0.00004716 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.89E-07, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
-5.5312 4.6647 5.9483 5.9483 8.8431 9.2905 9.2905 11.0732
|
|
|
|
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
|
|
|
|
-4.4871 1.6091 3.8813 5.4410 9.0253 9.9967 10.1589 12.5878
|
|
|
|
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-3.2661 -0.5640 3.9268 4.6277 8.4975 9.8244 10.4444 13.6823
|
|
|
|
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
|
|
|
|
-5.0009 3.0487 4.8814 4.9893 8.4221 10.0441 10.8112 11.0831
|
|
|
|
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
|
|
|
|
-3.9380 1.3471 3.5028 3.9642 7.6035 9.1682 12.3316 12.6445
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-2.2277 -0.6610 2.0628 3.1898 8.6474 10.5667 11.6013 13.7812
|
|
|
|
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-3.5025 0.3998 2.8470 4.2537 9.1570 9.8543 11.3318 12.2879
|
|
|
|
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
|
|
|
|
-2.4180 -0.5560 2.7006 3.4788 7.1224 8.2153 14.6494 14.6875
|
|
|
|
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-4.0199 0.2559 5.1200 5.1200 7.9881 9.7800 9.7800 14.0376
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-2.7569 -0.4118 2.1517 4.2975 8.1073 11.7713 11.8369 13.2978
|
|
|
|
the Fermi energy is 5.8673 ev
|
|
|
|
the conduction Fermi energy is 7.1305 ev
|
|
|
|
! total energy = -15.79957009 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
smearing contrib. (-TS) = -0.00077457 Ry
|
|
internal energy E=F+TS = -15.79879552 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 4.85583394 Ry
|
|
hartree contribution = 1.04011091 Ry
|
|
xc contribution = -4.79498179 Ry
|
|
ewald contribution = -16.89975858 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -40.11
|
|
-0.00027267 0.00000000 0.00000000 -40.11 0.00 0.00
|
|
0.00000000 -0.00027267 -0.00000000 0.00 -40.11 -0.00
|
|
0.00000000 -0.00000000 -0.00027267 0.00 -0.00 -40.11
|
|
|
|
|
|
Writing all to output data dir ./pwscf.save/
|
|
|
|
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
forces : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
stress : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.02s CPU 0.03s WALL ( 5 calls)
|
|
sum_band : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 130 calls)
|
|
init_us_2:cp : 0.00s CPU 0.00s WALL ( 130 calls)
|
|
cegterg : 0.02s CPU 0.03s WALL ( 50 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.01s CPU 0.01s WALL ( 170 calls)
|
|
h_psi : 0.01s CPU 0.02s WALL ( 190 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 130 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 190 calls)
|
|
vloc_psi : 0.01s CPU 0.02s WALL ( 190 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 190 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 240 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 20 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
fftw : 0.01s CPU 0.02s WALL ( 2558 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 0.06s CPU 0.07s WALL
|
|
|
|
|
|
This run was terminated on: 16:44:57 29Jul2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|