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| Program PWSCF v.7.2 starts on 3Mar2026 at 13: 6:39 |
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| 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 |
|
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| Parallel version (MPI), running on 8 processors |
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| 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 |
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|
| 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 |
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| 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): |
|
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| -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): |
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| -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): |
|
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| -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): |
|
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| -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): |
|
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| -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): |
|
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| -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): |
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| -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): |
|
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| -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): |
|
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| -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): |
|
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| -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): |
|
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| -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): |
|
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| -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. |
| =------------------------------------------------------------------------------= |
|
|
