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. =------------------------------------------------------------------------------=