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Program PWSCF v.7.2 starts on 3Mar2026 at 13: 6:39
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 8 processors
MPI processes distributed on 1 nodes
10183 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
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 = 8
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 188 188 52 4813 4813 719
Max 189 189 53 4816 4816 723
Sum 1507 1507 421 38517 38517 5769
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 4.7664 a.u.
unit-cell volume = 612.5421 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 1
number of electrons = 64.00
number of Kohn-Sham states= 32
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 4.766362 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) = ( 0.000000 1.414214 1.414214 )
a(2) = ( 1.414214 0.000000 1.414214 )
a(3) = ( 1.414214 1.414214 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -0.353553 0.353553 0.353553 )
b(2) = ( 0.353553 -0.353553 0.353553 )
b(3) = ( 0.353553 0.353553 -0.353553 )
PseudoPot. # 1 for C read from file:
../../../../pseudos/C.upf
MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1248 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
C 4.00 12.01100 C ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0076446 0.0158091 0.0023375 )
2 C tau( 2) = ( 0.3619864 0.3524861 0.3706823 )
3 C tau( 3) = ( 2.1132752 2.1427410 2.8279495 )
4 C tau( 4) = ( 1.0436423 1.0621839 0.3454529 )
5 C tau( 5) = ( 0.7171055 -0.0077624 0.7017998 )
6 C tau( 6) = ( 1.0381857 0.3481736 1.0318302 )
7 C tau( 7) = ( 1.3953744 0.7161513 0.7164532 )
8 C tau( 8) = ( 1.7728274 1.0491588 1.0600927 )
9 C tau( 9) = ( -0.0000428 0.6933290 0.7249884 )
10 C tau( 10) = ( 0.3639889 1.0580320 1.0609800 )
11 C tau( 11) = ( 0.7095853 1.3899289 0.7041668 )
12 C tau( 12) = ( 1.0525486 1.7558535 1.0573167 )
13 C tau( 13) = ( 0.7284887 0.7147291 1.4074199 )
14 C tau( 14) = ( 1.0674706 1.0773043 1.7787647 )
15 C tau( 15) = ( 1.4149228 1.4065188 1.4225183 )
16 C tau( 16) = ( 1.7724471 1.7784145 1.7753218 )
number of k points= 14
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481
k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481
k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481
k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481
k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481
k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481
k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481
k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481
k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481
k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481
k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481
k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481
k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481
Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48)
Estimated max dynamical RAM per process > 10.30 MB
Estimated total dynamical RAM > 82.36 MB
Initial potential from superposition of free atoms
starting charge 63.9993, renormalised to 64.0000
Starting wfcs are 64 randomized atomic wfcs
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -192.40879017 Ry
estimated scf accuracy < 0.86940334 Ry
iteration # 2 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.36E-03, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -192.46270311 Ry
estimated scf accuracy < 0.03031579 Ry
iteration # 3 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.74E-05, avg # of iterations = 3.3
total cpu time spent up to now is 2.9 secs
total energy = -192.47471820 Ry
estimated scf accuracy < 0.00082715 Ry
iteration # 4 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.29E-06, avg # of iterations = 5.3
total cpu time spent up to now is 4.1 secs
total energy = -192.47552481 Ry
estimated scf accuracy < 0.00018119 Ry
iteration # 5 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.83E-07, avg # of iterations = 3.0
total cpu time spent up to now is 5.1 secs
total energy = -192.47559521 Ry
estimated scf accuracy < 0.00002580 Ry
iteration # 6 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.03E-08, avg # of iterations = 3.1
total cpu time spent up to now is 6.0 secs
total energy = -192.47560075 Ry
estimated scf accuracy < 0.00000175 Ry
iteration # 7 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.73E-09, avg # of iterations = 5.0
total cpu time spent up to now is 7.1 secs
total energy = -192.47560187 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 8 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.26E-10, avg # of iterations = 4.4
total cpu time spent up to now is 8.1 secs
total energy = -192.47560188 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 9 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-10, avg # of iterations = 3.0
total cpu time spent up to now is 9.0 secs
total energy = -192.47560192 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 10 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.73E-11, avg # of iterations = 2.9
total cpu time spent up to now is 9.8 secs
total energy = -192.47560192 Ry
estimated scf accuracy < 6.2E-09 Ry
iteration # 11 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.62E-12, avg # of iterations = 2.1
total cpu time spent up to now is 10.5 secs
total energy = -192.47560192 Ry
estimated scf accuracy < 3.0E-10 Ry
iteration # 12 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.63E-13, avg # of iterations = 6.0
total cpu time spent up to now is 11.9 secs
total energy = -192.47560192 Ry
estimated scf accuracy < 5.6E-10 Ry
iteration # 13 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.63E-13, avg # of iterations = 3.0
total cpu time spent up to now is 12.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev):
-8.1706 -2.7670 -2.4717 -2.3101 -2.1404 -0.2490 -0.1879 -0.0506
0.0400 0.3732 0.4961 0.5552 0.7076 0.8045 0.9282 6.8262
6.8819 7.0400 7.0700 7.1525 7.2105 9.9609 10.1489 10.3549
10.5904 10.7168 10.7606 10.9215 11.0382 13.2362 13.4030 13.6153
k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev):
-7.4119 -5.1745 -2.6222 -2.3887 -2.2954 -1.7411 -1.4755 -1.3493
1.1736 1.2525 1.4813 2.9586 3.1215 3.2965 4.0142 5.5642
5.6558 5.8541 7.5699 7.6189 7.8540 8.1428 8.2988 8.6125
9.2091 9.3629 9.5203 9.7256 11.0111 11.2252 12.3095 12.5430
k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev):
-7.1625 -4.1989 -3.7612 -3.5856 -3.3935 -3.0847 0.8350 0.9169
1.2391 1.3764 2.5634 2.7019 2.8021 3.1775 5.3736 5.4335
5.5927 5.6482 6.2170 7.3553 7.5454 7.7066 7.9186 8.0854
8.1457 9.9576 10.3426 10.4665 10.7605 10.8805 10.9655 11.2635
k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev):
-6.1799 -5.5869 -5.1810 -3.2369 -3.1504 -0.8235 -0.6400 -0.4765
1.5286 1.6339 2.4313 3.9123 4.5422 4.6280 5.4675 5.6014
5.8784 6.0321 6.1386 6.3787 7.2620 7.3986 7.8067 8.3817
8.5475 8.6935 8.8083 9.2195 9.8174 9.9902 10.1287 11.9727
k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev):
-7.4117 -5.1690 -2.7257 -2.3965 -2.2133 -1.7855 -1.4806 -1.2834
1.1831 1.2857 1.5544 2.9150 3.1773 3.3761 3.9454 5.4014
5.6207 5.7686 7.5778 7.7212 7.8114 7.9923 8.2416 8.5603
9.2683 9.5151 9.5855 9.7315 11.0767 11.1767 12.3705 12.5517
k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev):
-7.4128 -5.1661 -2.6968 -2.4213 -2.2167 -1.6828 -1.5607 -1.2900
1.1391 1.2714 1.5102 2.9674 3.0659 3.3412 4.0026 5.4661
5.6714 5.8976 7.5174 7.6981 7.7312 8.0484 8.4374 8.6562
9.3449 9.3810 9.5469 9.6887 10.9033 11.1817 12.3271 12.5771
k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev):
-7.4096 -5.1819 -2.5298 -2.4723 -2.3261 -1.6055 -1.5438 -1.3835
1.2089 1.3016 1.3835 3.0215 3.0645 3.1662 4.0392 5.6320
5.7295 5.8911 7.5207 7.6511 7.7716 8.1882 8.4287 8.6442
9.1402 9.2780 9.4949 9.8435 11.0536 11.1694 12.2778 12.4144
k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev):
-7.1579 -4.2617 -3.7709 -3.5133 -3.3620 -3.1191 0.8965 1.0228
1.1321 1.2987 2.4433 2.8124 2.8810 3.1334 5.4050 5.4434
5.5350 5.6170 6.2420 7.2650 7.6479 7.7207 7.9635 8.0499
8.1486 10.0384 10.2326 10.4652 10.7218 10.8633 11.0288 11.2405
k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev):
-7.1594 -4.2097 -3.8894 -3.4289 -3.3136 -3.1863 0.8668 1.0047
1.1838 1.3197 2.4199 2.7945 2.9922 3.0466 5.3994 5.4425
5.5399 5.6112 6.2117 7.2312 7.6163 7.8094 7.9559 8.0494
8.1388 9.9628 10.3616 10.5308 10.6716 10.8372 10.9803 11.3081
k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev):
-6.1952 -5.5633 -5.1717 -3.3971 -3.0209 -0.8534 -0.7043 -0.3685
1.5503 1.7707 2.3412 3.8850 4.4804 4.9478 5.1055 5.6063
5.8621 5.9873 6.1909 6.3646 7.3627 7.4566 7.6695 8.0877
8.4703 8.7981 8.9354 9.4301 9.6812 9.9492 10.1632 12.1490
k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev):
-6.1794 -5.5193 -5.2670 -3.2492 -3.1304 -0.7785 -0.6890 -0.4610
1.5829 1.6631 2.3928 3.8734 4.6033 4.7266 5.3322 5.4538
5.9434 6.0703 6.1306 6.2908 7.3434 7.4395 7.7254 8.3322
8.4315 8.7127 8.8973 9.3526 9.7939 9.9336 10.1350 12.0421
k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev):
-6.1935 -5.5205 -5.2354 -3.2854 -3.1189 -0.7966 -0.6503 -0.4480
1.4932 1.6859 2.3961 3.8532 4.6035 4.7335 5.2980 5.6067
5.9558 6.0572 6.1159 6.3257 7.2979 7.4667 7.7148 8.2309
8.5178 8.6660 8.9186 9.3981 9.7217 9.9470 10.1148 12.0746
k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev):
-6.1897 -5.5362 -5.2226 -3.3475 -3.0515 -0.8470 -0.6731 -0.4029
1.5648 1.7382 2.3440 3.8536 4.5614 4.8523 5.2479 5.5552
5.8334 5.9972 6.1873 6.3746 7.2882 7.4159 7.7186 8.1814
8.4940 8.7090 8.9054 9.4295 9.7770 9.9557 10.0980 12.1628
k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev):
-6.1882 -5.5256 -5.2405 -3.2625 -3.1324 -0.7877 -0.6678 -0.4378
1.4942 1.6503 2.4174 3.8867 4.5770 4.6360 5.3609 5.6022
5.9642 6.0227 6.1521 6.3556 7.2683 7.4112 7.8087 8.2556
8.5501 8.7127 8.9098 9.2815 9.7524 10.0295 10.1099 11.9657
highest occupied level (ev): 13.6153
! total energy = -192.47560192 Ry
estimated scf accuracy < 2.7E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 65.74073046 Ry
hartree contribution = 15.57680239 Ry
xc contribution = -69.43053975 Ry
ewald contribution = -204.36259501 Ry
convergence has been achieved in 13 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02943864 -0.05288311 -0.02527325
atom 2 type 1 force = -0.05097155 0.02289446 -0.06904918
atom 3 type 1 force = 0.02527183 -0.13093044 0.00154968
atom 4 type 1 force = 0.09212805 0.02508657 0.00699768
atom 5 type 1 force = -0.07239107 0.00790414 0.00938109
atom 6 type 1 force = 0.12366494 0.04769422 0.14138656
atom 7 type 1 force = 0.06025360 -0.04505799 -0.07993742
atom 8 type 1 force = -0.06614710 0.05880329 0.00834416
atom 9 type 1 force = 0.01004411 0.03909770 -0.02711884
atom 10 type 1 force = -0.04065216 -0.00417558 0.03757511
atom 11 type 1 force = -0.03807686 0.11807265 0.00522485
atom 12 type 1 force = 0.02576232 0.01264058 0.04087923
atom 13 type 1 force = -0.08661393 -0.02369246 0.04153314
atom 14 type 1 force = 0.03356304 -0.11168324 -0.04669053
atom 15 type 1 force = 0.02741788 0.06750990 -0.01539852
atom 16 type 1 force = -0.01381446 -0.03128069 -0.02940374
The non-local contrib. to forces
atom 1 type 1 force = -0.02963819 -0.06172383 -0.01287952
atom 2 type 1 force = -0.03992682 0.00297524 -0.06020651
atom 3 type 1 force = 0.01751991 -0.09354274 0.00508997
atom 4 type 1 force = 0.04836045 0.00633401 0.02895255
atom 5 type 1 force = -0.03978356 0.03330103 0.01968437
atom 6 type 1 force = 0.10146415 0.04861130 0.11115317
atom 7 type 1 force = 0.06066515 -0.03498359 -0.05684421
atom 8 type 1 force = -0.03850419 0.04762385 0.00616059
atom 9 type 1 force = 0.01765502 0.03851407 -0.04051056
atom 10 type 1 force = -0.02178470 0.00220110 0.01055667
atom 11 type 1 force = -0.01534805 0.09973953 0.01625093
atom 12 type 1 force = 0.03644193 0.02888252 0.02465714
atom 13 type 1 force = -0.07560155 -0.02452771 0.02396036
atom 14 type 1 force = -0.00401131 -0.07982687 -0.03594667
atom 15 type 1 force = 0.00064682 0.02941449 -0.01273936
atom 16 type 1 force = -0.01694654 -0.04516156 -0.02913691
The ionic contribution to forces
atom 1 type 1 force = -0.04818296 0.07588999 -0.08141527
atom 2 type 1 force = -0.15741410 0.01699718 -0.26053939
atom 3 type 1 force = 0.10438275 -0.55931185 -0.17148991
atom 4 type 1 force = 0.70890830 0.13519545 -0.39428913
atom 5 type 1 force = -0.47808571 -0.38976840 0.02118126
atom 6 type 1 force = 0.31354687 -0.17357923 0.52813612
atom 7 type 1 force = 0.34239056 0.05524851 -0.23122345
atom 8 type 1 force = -0.20957507 0.16673704 -0.28248393
atom 9 type 1 force = -0.24139654 0.05175711 -0.00732180
atom 10 type 1 force = -0.50486641 0.08123594 0.38507707
atom 11 type 1 force = -0.18234899 0.54159754 -0.03919188
atom 12 type 1 force = -0.17570525 0.07451825 0.20804946
atom 13 type 1 force = -0.00273955 -0.17259537 0.48704379
atom 14 type 1 force = 0.17248162 -0.53397890 0.02610545
atom 15 type 1 force = 0.28572312 0.32798238 -0.16277724
atom 16 type 1 force = 0.07288136 0.30207435 -0.02486116
The local contribution to forces
atom 1 type 1 force = 0.04626176 -0.06892780 0.06765729
atom 2 type 1 force = 0.14568605 0.00391570 0.24864703
atom 3 type 1 force = -0.09545453 0.51446481 0.16810355
atom 4 type 1 force = -0.65942755 -0.11594838 0.37178950
atom 5 type 1 force = 0.44055122 0.36336693 -0.03035113
atom 6 type 1 force = -0.28618103 0.17365132 -0.49125973
atom 7 type 1 force = -0.33983459 -0.06580771 0.20509830
atom 8 type 1 force = 0.17930274 -0.15161295 0.28271323
atom 9 type 1 force = 0.23364590 -0.04850531 0.01844298
atom 10 type 1 force = 0.48274973 -0.08739975 -0.35627851
atom 11 type 1 force = 0.15809688 -0.51719338 0.02863539
atom 12 type 1 force = 0.16462391 -0.08970789 -0.18911102
atom 13 type 1 force = -0.01014571 0.17196904 -0.46661932
atom 14 type 1 force = -0.13398155 0.49591616 -0.03769952
atom 15 type 1 force = -0.25713835 -0.28759213 0.15820183
atom 16 type 1 force = -0.07000083 -0.28881079 0.02365690
The core correction contribution to forces
atom 1 type 1 force = 0.00212083 0.00187861 0.00136497
atom 2 type 1 force = 0.00068150 -0.00099540 0.00304876
atom 3 type 1 force = -0.00117660 0.00745934 -0.00015715
atom 4 type 1 force = -0.00571127 -0.00049307 0.00054360
atom 5 type 1 force = 0.00492599 0.00100134 -0.00113346
atom 6 type 1 force = -0.00516416 -0.00099011 -0.00664137
atom 7 type 1 force = -0.00296424 0.00048563 0.00303202
atom 8 type 1 force = 0.00263050 -0.00394567 0.00195236
atom 9 type 1 force = 0.00013685 -0.00266899 0.00227060
atom 10 type 1 force = 0.00324803 -0.00021229 -0.00177830
atom 11 type 1 force = 0.00152402 -0.00606795 -0.00046949
atom 12 type 1 force = 0.00040098 -0.00105094 -0.00271794
atom 13 type 1 force = 0.00187275 0.00146154 -0.00284869
atom 14 type 1 force = -0.00092758 0.00620451 0.00085136
atom 15 type 1 force = -0.00181368 -0.00229488 0.00191543
atom 16 type 1 force = 0.00025312 0.00061941 0.00093827
The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
atom 5 type 1 force = 0.00000000 0.00000000 0.00000000
atom 6 type 1 force = 0.00000000 0.00000000 0.00000000
atom 7 type 1 force = 0.00000000 0.00000000 0.00000000
atom 8 type 1 force = 0.00000000 0.00000000 0.00000000
atom 9 type 1 force = 0.00000000 0.00000000 0.00000000
atom 10 type 1 force = 0.00000000 0.00000000 0.00000000
atom 11 type 1 force = 0.00000000 0.00000000 0.00000000
atom 12 type 1 force = 0.00000000 0.00000000 0.00000000
atom 13 type 1 force = 0.00000000 0.00000000 0.00000000
atom 14 type 1 force = 0.00000000 0.00000000 0.00000000
atom 15 type 1 force = 0.00000000 0.00000000 0.00000000
atom 16 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 1 force = -0.00000008 -0.00000009 -0.00000074
atom 2 type 1 force = 0.00000181 0.00000173 0.00000091
atom 3 type 1 force = 0.00000028 0.00000000 0.00000321
atom 4 type 1 force = -0.00000190 -0.00000144 0.00000114
atom 5 type 1 force = 0.00000098 0.00000323 0.00000003
atom 6 type 1 force = -0.00000090 0.00000094 -0.00000164
atom 7 type 1 force = -0.00000329 -0.00000084 -0.00000010
atom 8 type 1 force = -0.00000108 0.00000103 0.00000189
atom 9 type 1 force = 0.00000287 0.00000083 -0.00000008
atom 10 type 1 force = 0.00000118 -0.00000059 -0.00000184
atom 11 type 1 force = -0.00000073 -0.00000310 -0.00000012
atom 12 type 1 force = 0.00000076 -0.00000137 0.00000158
atom 13 type 1 force = 0.00000012 0.00000004 -0.00000302
atom 14 type 1 force = 0.00000185 0.00000186 -0.00000116
atom 15 type 1 force = -0.00000004 0.00000003 0.00000080
atom 16 type 1 force = -0.00000159 -0.00000211 -0.00000086
Total force = 0.398186 Total SCF correction = 0.000011
Writing all to output data dir ./diamond.save/
init_run : 0.40s CPU 0.48s WALL ( 1 calls)
electrons : 10.73s CPU 12.25s WALL ( 1 calls)
forces : 0.11s CPU 0.12s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.38s CPU 0.45s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 9.71s CPU 11.03s WALL ( 13 calls)
sum_band : 0.93s CPU 1.12s WALL ( 13 calls)
v_of_rho : 0.07s CPU 0.08s WALL ( 14 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.18s CPU 0.19s WALL ( 392 calls)
init_us_2:cp : 0.17s CPU 0.19s WALL ( 392 calls)
cegterg : 9.28s CPU 10.59s WALL ( 182 calls)
Called by *egterg:
cdiaghg : 0.81s CPU 0.82s WALL ( 812 calls)
h_psi : 7.22s CPU 8.55s WALL ( 826 calls)
g_psi : 0.02s CPU 0.02s WALL ( 630 calls)
Called by h_psi:
h_psi:calbec : 0.81s CPU 0.88s WALL ( 826 calls)
vloc_psi : 5.41s CPU 6.65s WALL ( 826 calls)
add_vuspsi : 0.94s CPU 0.95s WALL ( 826 calls)
General routines
calbec : 0.87s CPU 0.94s WALL ( 882 calls)
fft : 0.04s CPU 0.05s WALL ( 150 calls)
ffts : 0.00s CPU 0.00s WALL ( 13 calls)
fftw : 5.77s CPU 7.09s WALL ( 45334 calls)
Parallel routines
PWSCF : 11.29s CPU 12.93s WALL
This run was terminated on: 13: 6:52 3Mar2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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