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| Program PWSCF v.7.2 starts on 3Mar2026 at 13:13:17 |
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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 |
| 9106 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) = ( 0.0632980 0.0986395 0.0192439 ) |
| 2 C tau( 2) = ( 0.3477428 0.3705067 0.3817078 ) |
| 3 C tau( 3) = ( 2.1111495 2.1782603 2.8357244 ) |
| 4 C tau( 4) = ( 1.0764474 1.0817818 0.3669252 ) |
| 5 C tau( 5) = ( 0.7337161 -0.0195779 0.6893987 ) |
| 6 C tau( 6) = ( 1.0257658 0.3674934 1.0853663 ) |
| 7 C tau( 7) = ( 1.4287331 0.7602179 0.7069293 ) |
| 8 C tau( 8) = ( 1.7889779 1.0260339 1.0483823 ) |
| 9 C tau( 9) = ( 0.0220609 0.7340384 0.6977828 ) |
| 10 C tau( 10) = ( 0.3512824 1.0125167 1.0493360 ) |
| 11 C tau( 11) = ( 0.7353477 1.4324577 0.7229868 ) |
| 12 C tau( 12) = ( 1.0622389 1.7679910 1.0397163 ) |
| 13 C tau( 13) = ( 0.7292720 0.7204591 1.4298193 ) |
| 14 C tau( 14) = ( 1.0439755 0.9923611 1.8025661 ) |
| 15 C tau( 15) = ( 1.3990259 1.3868483 1.4362091 ) |
| 16 C tau( 16) = ( 1.7553332 1.8013857 1.7873370 ) |
| |
| 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 1.4 secs |
| |
| total energy = -191.97665989 Ry |
| estimated scf accuracy < 0.93455746 Ry |
| |
| iteration # 2 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 1.46E-03, avg # of iterations = 2.0 |
| |
| total cpu time spent up to now is 2.1 secs |
| |
| total energy = -192.05365644 Ry |
| estimated scf accuracy < 0.04697217 Ry |
| |
| iteration # 3 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 7.34E-05, avg # of iterations = 2.5 |
| |
| total cpu time spent up to now is 2.9 secs |
| |
| total energy = -192.06784777 Ry |
| estimated scf accuracy < 0.00536383 Ry |
| |
| iteration # 4 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 8.38E-06, avg # of iterations = 3.2 |
| |
| total cpu time spent up to now is 3.8 secs |
| |
| total energy = -192.06991829 Ry |
| estimated scf accuracy < 0.00029439 Ry |
| |
| iteration # 5 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 4.60E-07, avg # of iterations = 5.1 |
| |
| total cpu time spent up to now is 5.0 secs |
| |
| total energy = -192.07011255 Ry |
| estimated scf accuracy < 0.00003954 Ry |
| |
| iteration # 6 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 6.18E-08, avg # of iterations = 3.9 |
| |
| total cpu time spent up to now is 6.0 secs |
| |
| total energy = -192.07012859 Ry |
| estimated scf accuracy < 0.00000221 Ry |
| |
| iteration # 7 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 3.45E-09, avg # of iterations = 5.1 |
| |
| total cpu time spent up to now is 7.2 secs |
| |
| total energy = -192.07013001 Ry |
| estimated scf accuracy < 0.00000048 Ry |
| |
| iteration # 8 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 7.44E-10, avg # of iterations = 2.9 |
| |
| total cpu time spent up to now is 8.1 secs |
| |
| total energy = -192.07013011 Ry |
| estimated scf accuracy < 0.00000004 Ry |
| |
| iteration # 9 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 6.80E-11, avg # of iterations = 5.3 |
| |
| total cpu time spent up to now is 9.2 secs |
| |
| total energy = -192.07013014 Ry |
| estimated scf accuracy < 0.00000001 Ry |
| |
| iteration # 10 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 2.17E-11, avg # of iterations = 2.1 |
| |
| total cpu time spent up to now is 10.0 secs |
| |
| total energy = -192.07013014 Ry |
| estimated scf accuracy < 2.3E-09 Ry |
| |
| iteration # 11 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 3.58E-12, avg # of iterations = 5.6 |
| |
| total cpu time spent up to now is 11.2 secs |
| |
| total energy = -192.07013014 Ry |
| estimated scf accuracy < 1.9E-09 Ry |
| |
| iteration # 12 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 2.96E-12, avg # of iterations = 2.3 |
| |
| total cpu time spent up to now is 11.9 secs |
| |
| total energy = -192.07013014 Ry |
| estimated scf accuracy < 1.9E-10 Ry |
| |
| iteration # 13 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 2.95E-13, avg # of iterations = 5.9 |
| |
| total cpu time spent up to now is 13.2 secs |
| |
| total energy = -192.07013014 Ry |
| estimated scf accuracy < 3.0E-10 Ry |
| |
| iteration # 14 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 2.95E-13, avg # of iterations = 3.1 |
| |
| total cpu time spent up to now is 14.0 secs |
| |
| End of self-consistent calculation |
| |
| k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): |
|
|
| -8.4013 -3.3619 -3.0155 -2.5135 -2.2100 -1.0758 -0.5412 -0.1165 |
| 0.0404 0.1839 0.3258 0.7080 0.7808 1.4046 1.6156 6.1034 |
| 6.5257 6.8327 7.2021 7.3627 7.4608 8.6168 9.7222 9.8562 |
| 10.3156 10.9936 11.2743 11.7844 12.0931 12.4597 13.7391 15.0563 |
| |
| k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): |
|
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| -7.6933 -5.4046 -3.1360 -2.7173 -2.4778 -1.8855 -1.6565 -0.9673 |
| 0.6071 1.1154 1.4268 2.4276 2.8859 3.2563 4.3096 5.8621 |
| 6.0684 6.4479 6.6690 7.1567 7.4300 8.1248 8.5964 8.8842 |
| 9.1069 9.2880 9.5643 10.2251 10.7478 11.7647 11.9919 13.0458 |
| |
| k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): |
|
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| -7.4297 -4.9434 -4.1999 -3.6556 -3.2708 -2.7460 0.4137 0.7076 |
| 0.9364 1.3917 1.8726 2.6608 3.1480 3.5765 4.6302 4.9882 |
| 5.5615 5.8474 6.1656 6.4307 7.3957 7.6715 8.0177 8.3710 |
| 8.6303 9.7312 9.9528 10.5411 10.9752 11.2399 11.6482 12.3942 |
| |
| k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): |
|
|
| -6.6532 -5.7358 -5.4153 -3.5524 -2.9885 -1.3294 -0.5770 -0.1384 |
| 0.8045 1.4509 2.4619 3.4909 3.9725 4.4763 5.1637 5.4084 |
| 5.8242 5.9091 6.2662 6.5046 7.0686 7.4252 7.7599 8.0883 |
| 8.6545 8.8753 9.1834 9.5753 9.9672 10.2717 11.1418 12.0133 |
| |
| k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): |
|
|
| -7.7150 -5.3450 -3.2271 -2.9385 -2.4034 -1.8137 -1.6019 -1.1304 |
| 0.8815 1.3625 1.8092 2.7997 3.2227 3.6964 4.0355 4.7381 |
| 4.9898 5.4434 6.7740 7.3552 7.6934 7.9531 8.0844 8.3510 |
| 9.2448 9.5139 10.1027 10.3672 11.1484 11.8394 12.5888 13.6420 |
| |
| k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): |
|
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| -7.6737 -5.5028 -3.0935 -2.7664 -2.4682 -1.8464 -1.4864 -1.1283 |
| 0.7366 1.1856 1.5127 2.5736 3.1257 3.3847 4.0787 5.1888 |
| 5.5467 5.9415 6.8192 7.6234 7.8067 8.0454 8.1302 8.3264 |
| 9.1547 9.7250 9.8721 10.4177 10.5368 11.6571 12.3607 13.7050 |
| |
| k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): |
|
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| -7.6758 -5.4904 -3.2039 -2.8904 -2.4538 -1.7750 -1.2275 -0.9677 |
| 0.4626 1.0982 1.7102 2.6594 2.9507 3.4464 4.1323 5.0052 |
| 5.3128 5.8833 6.8755 7.3714 7.8131 7.8463 8.1722 8.7552 |
| 9.3292 9.7913 9.9131 10.2946 10.6346 11.8210 12.3315 13.7721 |
| |
| k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): |
|
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| -7.4781 -4.6921 -3.9444 -3.7038 -3.6315 -2.8910 0.2968 0.5397 |
| 0.8518 1.6072 2.2077 2.5378 3.0594 3.4726 5.0426 5.2312 |
| 5.6222 5.8767 6.2160 6.9284 7.2077 7.3498 7.9438 8.3708 |
| 8.5914 8.7838 10.0420 10.6999 10.9781 11.2631 11.6355 12.2651 |
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| k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): |
|
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| -7.4525 -4.7308 -4.3499 -3.6701 -3.2471 -2.8449 0.3110 0.7350 |
| 1.1516 1.3940 1.9378 2.5542 3.2520 3.4087 4.6846 4.9406 |
| 5.5062 5.7112 6.2210 6.5574 7.4488 7.6971 7.9353 8.0841 |
| 8.7577 9.7041 10.1489 10.6432 10.9903 11.1598 11.7315 12.4013 |
| |
| k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): |
|
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| -6.6937 -5.7291 -5.3412 -3.4069 -3.2753 -1.1715 -0.8257 -0.2529 |
| 1.3249 1.8924 2.2029 3.2675 4.4618 4.7892 4.9398 5.1402 |
| 5.5162 5.7257 5.9733 6.3623 7.0228 7.4559 7.7339 7.9692 |
| 8.3799 8.9569 9.1632 9.6237 9.9134 10.5142 10.8434 13.0360 |
| |
| k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): |
|
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| -6.7383 -5.8477 -5.0269 -3.6211 -3.1495 -1.4778 -0.7200 -0.2774 |
| 1.4766 2.0043 2.2226 3.4017 4.2543 4.3850 4.9515 5.2235 |
| 5.6548 5.9181 6.2627 6.4528 6.9622 7.3110 7.4134 8.0828 |
| 8.5265 8.7876 9.0931 9.4137 10.0184 10.4541 10.8324 13.2187 |
| |
| k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): |
|
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| -6.6800 -5.9426 -5.0044 -3.5600 -3.1337 -1.3132 -0.8066 -0.3493 |
| 0.9082 1.5395 2.7094 3.6719 3.9195 4.3511 5.1997 5.6059 |
| 5.6972 6.2480 6.3727 6.6214 6.9344 7.3372 7.5428 8.1032 |
| 8.4163 8.8772 9.0533 9.6308 9.8579 10.5546 11.0870 11.6140 |
| |
| k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): |
|
|
| -6.7733 -5.6318 -5.2134 -3.6548 -3.2236 -1.0749 -0.8070 -0.3196 |
| 1.2728 1.6597 2.1803 3.5734 4.4035 4.5981 4.9067 5.1502 |
| 5.5361 5.7615 6.1673 6.6928 7.1256 7.4375 7.6570 8.0794 |
| 8.4857 8.9451 9.1348 9.4113 9.8034 10.5153 11.1321 12.4180 |
| |
| k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): |
|
|
| -6.5896 -5.9655 -5.2669 -3.5000 -2.9686 -1.3663 -0.8029 -0.1113 |
| 0.9403 1.9123 2.4061 3.3385 4.0524 4.6347 4.8437 5.3972 |
| 5.5336 5.9183 6.1633 6.5277 6.8979 7.4999 7.6837 8.1521 |
| 8.4255 8.7619 9.3813 9.4297 9.9928 10.6220 11.0485 12.6356 |
| |
| highest occupied level (ev): 15.0563 |
|
|
| ! total energy = -192.07013014 Ry |
| estimated scf accuracy < 2.3E-11 Ry |
| |
| The total energy is the sum of the following terms: |
| one-electron contribution = 63.93146120 Ry |
| hartree contribution = 16.41447399 Ry |
| xc contribution = -69.50530036 Ry |
| ewald contribution = -202.91076497 Ry |
| |
| convergence has been achieved in 14 iterations |
| |
| Forces acting on atoms (cartesian axes, Ry/au): |
| |
| atom 1 type 1 force = -0.29918057 -0.35488122 -0.17454666 |
| atom 2 type 1 force = 0.22781108 0.07949944 -0.03075582 |
| atom 3 type 1 force = 0.16578534 -0.19570350 0.03630567 |
| atom 4 type 1 force = -0.00295584 0.11885749 -0.04916628 |
| atom 5 type 1 force = -0.09706314 0.07000133 0.15511390 |
| atom 6 type 1 force = 0.23451381 -0.02727392 -0.07795464 |
| atom 7 type 1 force = -0.09695914 -0.19252089 -0.02435457 |
| atom 8 type 1 force = -0.08116161 0.26429347 0.07754059 |
| atom 9 type 1 force = -0.08666828 -0.21928211 0.12171083 |
| atom 10 type 1 force = 0.15192924 0.35202748 0.13913853 |
| atom 11 type 1 force = -0.12947875 -0.05945884 -0.08598886 |
| atom 12 type 1 force = 0.04616974 0.01325121 0.20498845 |
| atom 13 type 1 force = -0.22613992 -0.14827315 -0.06296121 |
| atom 14 type 1 force = 0.11522729 0.33666147 -0.12909236 |
| atom 15 type 1 force = 0.05943090 0.11437277 -0.06306545 |
| atom 16 type 1 force = 0.01873986 -0.15157102 -0.03691211 |
| The non-local contrib. to forces |
| atom 1 type 1 force = -0.22499476 -0.28683148 -0.06681122 |
| atom 2 type 1 force = 0.14165026 0.04437570 -0.06116936 |
| atom 3 type 1 force = 0.10775349 -0.14059778 -0.00890025 |
| atom 4 type 1 force = -0.03826711 0.02625626 -0.00424578 |
| atom 5 type 1 force = -0.07768082 0.06030547 0.11535848 |
| atom 6 type 1 force = 0.18064092 -0.01828815 -0.04754405 |
| atom 7 type 1 force = -0.01680279 -0.13503188 -0.01599293 |
| atom 8 type 1 force = -0.06508113 0.19487695 0.06986430 |
| atom 9 type 1 force = -0.07786312 -0.16345319 0.08107114 |
| atom 10 type 1 force = 0.09286640 0.24526035 0.08151663 |
| atom 11 type 1 force = -0.08096407 -0.02343046 -0.05091477 |
| atom 12 type 1 force = 0.03469685 -0.00441192 0.12396644 |
| atom 13 type 1 force = -0.13938637 -0.08389010 -0.03136428 |
| atom 14 type 1 force = 0.09889944 0.28332405 -0.10528441 |
| atom 15 type 1 force = 0.04348231 0.10628577 -0.04252051 |
| atom 16 type 1 force = 0.03449198 -0.10672471 -0.03363931 |
| The ionic contribution to forces |
| atom 1 type 1 force = -0.33639470 -1.45048468 -1.63643346 |
| atom 2 type 1 force = 1.63305336 -0.08233884 0.67063437 |
| atom 3 type 1 force = 1.14168986 -0.54593744 0.67769179 |
| atom 4 type 1 force = 0.15246835 0.04105060 -1.10195640 |
| atom 5 type 1 force = 0.34759457 0.94811869 0.10030933 |
| atom 6 type 1 force = 0.24041832 -0.87022713 -0.99124667 |
| atom 7 type 1 force = -1.05250455 -0.89669476 -0.17192993 |
| atom 8 type 1 force = -0.08010997 1.16570566 0.33145281 |
| atom 9 type 1 force = 0.13663646 0.07018522 0.82625507 |
| atom 10 type 1 force = -0.15744803 1.04233513 0.81268730 |
| atom 11 type 1 force = -1.12150854 -0.47270146 -0.05619418 |
| atom 12 type 1 force = 0.50418524 0.32908950 1.48838543 |
| atom 13 type 1 force = -0.95493842 0.01143653 -0.60010940 |
| atom 14 type 1 force = 0.16489040 1.07389117 -0.07233190 |
| atom 15 type 1 force = 0.10366209 0.64365737 0.17169662 |
| atom 16 type 1 force = -0.72169445 -1.00708556 -0.44891076 |
| The local contribution to forces |
| atom 1 type 1 force = 0.25005262 1.36348230 1.51651246 |
| atom 2 type 1 force = -1.53165331 0.12171628 -0.63516276 |
| atom 3 type 1 force = -1.07502648 0.48067564 -0.62824085 |
| atom 4 type 1 force = -0.11745119 0.05439274 1.05119210 |
| atom 5 type 1 force = -0.36987043 -0.93252477 -0.05654725 |
| atom 6 type 1 force = -0.17767382 0.85694074 0.95404856 |
| atom 7 type 1 force = 0.96595739 0.82982344 0.16426772 |
| atom 8 type 1 force = 0.06095484 -1.08200380 -0.32129876 |
| atom 9 type 1 force = -0.14983086 -0.13403537 -0.78153053 |
| atom 10 type 1 force = 0.22123452 -0.92060637 -0.74669978 |
| atom 11 type 1 force = 1.06267027 0.43257350 0.01775436 |
| atom 12 type 1 force = -0.48744263 -0.30646758 -1.39688634 |
| atom 13 type 1 force = 0.85823172 -0.07753826 0.56579996 |
| atom 14 type 1 force = -0.14421698 -1.00737350 0.04488513 |
| atom 15 type 1 force = -0.08581158 -0.63158836 -0.19331782 |
| atom 16 type 1 force = 0.70688437 0.95439310 0.44249351 |
| The core correction contribution to forces |
| atom 1 type 1 force = 0.01215669 0.01895294 0.01218552 |
| atom 2 type 1 force = -0.01523925 -0.00425448 -0.00505835 |
| atom 3 type 1 force = -0.00863181 0.01015575 -0.00424498 |
| atom 4 type 1 force = 0.00029404 -0.00284155 0.00584425 |
| atom 5 type 1 force = 0.00289355 -0.00589778 -0.00400721 |
| atom 6 type 1 force = -0.00887161 0.00430043 0.00678765 |
| atom 7 type 1 force = 0.00639072 0.00938243 -0.00069902 |
| atom 8 type 1 force = 0.00307429 -0.01428464 -0.00247764 |
| atom 9 type 1 force = 0.00438909 0.00802101 -0.00408535 |
| atom 10 type 1 force = -0.00472324 -0.01496107 -0.00836560 |
| atom 11 type 1 force = 0.01032365 0.00409978 0.00336605 |
| atom 12 type 1 force = -0.00526980 -0.00495995 -0.01047687 |
| atom 13 type 1 force = 0.00995355 0.00171899 0.00271260 |
| atom 14 type 1 force = -0.00434555 -0.01317916 0.00363817 |
| atom 15 type 1 force = -0.00190236 -0.00398225 0.00107629 |
| atom 16 type 1 force = -0.00094204 0.00784550 0.00314429 |
| 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 = -0.00000041 -0.00000027 0.00000005 |
| atom 2 type 1 force = 0.00000003 0.00000081 0.00000029 |
| atom 3 type 1 force = 0.00000029 0.00000036 -0.00000004 |
| atom 4 type 1 force = 0.00000009 -0.00000052 -0.00000044 |
| atom 5 type 1 force = 0.00000000 -0.00000024 0.00000055 |
| atom 6 type 1 force = 0.00000002 0.00000021 -0.00000011 |
| atom 7 type 1 force = 0.00000010 -0.00000007 -0.00000041 |
| atom 8 type 1 force = 0.00000037 -0.00000067 -0.00000011 |
| atom 9 type 1 force = 0.00000017 0.00000026 0.00000051 |
| atom 10 type 1 force = -0.00000039 -0.00000052 -0.00000001 |
| atom 11 type 1 force = -0.00000004 -0.00000017 -0.00000031 |
| atom 12 type 1 force = 0.00000009 0.00000121 -0.00000020 |
| atom 13 type 1 force = -0.00000038 -0.00000028 -0.00000009 |
| atom 14 type 1 force = -0.00000001 -0.00000107 0.00000065 |
| atom 15 type 1 force = 0.00000046 0.00000027 -0.00000003 |
| atom 16 type 1 force = 0.00000001 0.00000069 0.00000017 |
| |
| Total force = 1.092195 Total SCF correction = 0.000003 |
| |
| Writing all to output data dir ./diamond.save/ |
| |
| init_run : 0.41s CPU 0.48s WALL ( 1 calls) |
| electrons : 11.74s CPU 13.48s WALL ( 1 calls) |
| forces : 0.11s CPU 0.11s 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 0.02s WALL ( 1 calls) |
| |
| Called by electrons: |
| c_bands : 10.62s CPU 12.10s WALL ( 14 calls) |
| sum_band : 1.03s CPU 1.27s WALL ( 14 calls) |
| v_of_rho : 0.07s CPU 0.08s WALL ( 15 calls) |
| mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) |
| |
| Called by c_bands: |
| init_us_2 : 0.17s CPU 0.19s WALL ( 420 calls) |
| init_us_2:cp : 0.17s CPU 0.19s WALL ( 420 calls) |
| cegterg : 10.16s CPU 11.63s WALL ( 196 calls) |
| |
| Called by *egterg: |
| cdiaghg : 0.92s CPU 0.94s WALL ( 909 calls) |
| h_psi : 7.98s CPU 9.46s WALL ( 923 calls) |
| g_psi : 0.03s CPU 0.03s WALL ( 713 calls) |
| |
| Called by h_psi: |
| h_psi:calbec : 0.86s CPU 0.94s WALL ( 923 calls) |
| vloc_psi : 6.04s CPU 7.42s WALL ( 923 calls) |
| add_vuspsi : 1.01s CPU 1.03s WALL ( 923 calls) |
| |
| General routines |
| calbec : 0.91s CPU 0.99s WALL ( 979 calls) |
| fft : 0.04s CPU 0.05s WALL ( 160 calls) |
| ffts : 0.00s CPU 0.00s WALL ( 14 calls) |
| fftw : 6.45s CPU 7.96s WALL ( 48630 calls) |
| |
| Parallel routines |
| |
| PWSCF : 12.31s CPU 14.16s WALL |
| |
| |
| This run was terminated on: 13:13:31 3Mar2026 |
|
|
| =------------------------------------------------------------------------------= |
| JOB DONE. |
| =------------------------------------------------------------------------------= |
|
|
