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| Program PWSCF v.7.2 starts on 3Mar2026 at 13: 5: 1 |
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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 |
| 10483 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 |
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| |
| 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) = ( 0.0009341 0.0030563 -0.0058622 ) |
| 2 C tau( 2) = ( 0.3580880 0.3548954 0.3519069 ) |
| 3 C tau( 3) = ( 2.1238291 2.1303230 2.8291482 ) |
| 4 C tau( 4) = ( 1.0616443 1.0588389 0.3501840 ) |
| 5 C tau( 5) = ( 0.7103988 -0.0033941 0.7073905 ) |
| 6 C tau( 6) = ( 1.0587664 0.3554524 1.0619830 ) |
| 7 C tau( 7) = ( 1.4183271 0.7050847 0.7060368 ) |
| 8 C tau( 8) = ( 1.7638864 1.0588987 1.0621561 ) |
| 9 C tau( 9) = ( 0.0030012 0.7034507 0.7105545 ) |
| 10 C tau( 10) = ( 0.3589281 1.0622993 1.0681011 ) |
| 11 C tau( 11) = ( 0.7040389 1.4092789 0.7000547 ) |
| 12 C tau( 12) = ( 1.0665916 1.7703613 1.0604398 ) |
| 13 C tau( 13) = ( 0.7082168 0.7026445 1.4239103 ) |
| 14 C tau( 14) = ( 1.0611725 1.0610939 1.7706444 ) |
| 15 C tau( 15) = ( 1.4161206 1.4151012 1.4110796 ) |
| 16 C tau( 16) = ( 1.7696362 1.7752286 1.7731012 ) |
| |
| 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 = -192.47435085 Ry |
| estimated scf accuracy < 0.86164991 Ry |
| |
| iteration # 2 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 1.35E-03, avg # of iterations = 1.9 |
| |
| total cpu time spent up to now is 1.9 secs |
| |
| total energy = -192.52485372 Ry |
| estimated scf accuracy < 0.03000295 Ry |
| |
| iteration # 3 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 4.69E-05, avg # of iterations = 3.6 |
| |
| total cpu time spent up to now is 2.9 secs |
| |
| total energy = -192.53674844 Ry |
| estimated scf accuracy < 0.00066794 Ry |
| |
| iteration # 4 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 1.04E-06, avg # of iterations = 5.4 |
| |
| total cpu time spent up to now is 4.1 secs |
| |
| total energy = -192.53747289 Ry |
| estimated scf accuracy < 0.00008604 Ry |
| |
| iteration # 5 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 1.34E-07, avg # of iterations = 3.5 |
| |
| total cpu time spent up to now is 5.0 secs |
| |
| total energy = -192.53749377 Ry |
| estimated scf accuracy < 0.00000633 Ry |
| |
| iteration # 6 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 9.90E-09, avg # of iterations = 4.2 |
| |
| total cpu time spent up to now is 6.0 secs |
| |
| total energy = -192.53749688 Ry |
| estimated scf accuracy < 0.00000097 Ry |
| |
| iteration # 7 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 1.52E-09, avg # of iterations = 3.9 |
| |
| total cpu time spent up to now is 6.9 secs |
| |
| total energy = -192.53749705 Ry |
| estimated scf accuracy < 0.00000006 Ry |
| |
| iteration # 8 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 9.91E-11, avg # of iterations = 4.7 |
| |
| total cpu time spent up to now is 7.9 secs |
| |
| total energy = -192.53749707 Ry |
| estimated scf accuracy < 0.00000001 Ry |
| |
| iteration # 9 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 1.76E-11, avg # of iterations = 3.1 |
| |
| total cpu time spent up to now is 8.7 secs |
| |
| total energy = -192.53749707 Ry |
| estimated scf accuracy < 2.0E-10 Ry |
| |
| iteration # 10 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 3.08E-13, avg # of iterations = 5.7 |
| |
| total cpu time spent up to now is 10.0 secs |
| |
| total energy = -192.53749707 Ry |
| estimated scf accuracy < 1.0E-10 Ry |
| |
| iteration # 11 ecut= 60.00 Ry beta= 0.70 |
| Davidson diagonalization with overlap |
| ethr = 1.61E-13, avg # of iterations = 2.6 |
| |
| total cpu time spent up to now is 10.9 secs |
| |
| End of self-consistent calculation |
| |
| k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): |
|
|
| -8.1349 -2.4187 -2.3823 -2.3505 -2.3060 -0.1050 -0.0332 -0.0322 |
| 0.0105 0.4524 0.5284 0.5897 0.5952 0.6395 0.7271 6.9907 |
| 7.0010 7.0354 7.0486 7.0878 7.1162 10.4054 10.4581 10.4963 |
| 10.5184 10.5545 10.6036 10.6906 10.7300 13.2592 13.3748 13.4905 |
| |
| k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): |
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| -7.3691 -5.1211 -2.4638 -2.3706 -2.3265 -1.6100 -1.5160 -1.4605 |
| 1.2648 1.3182 1.4129 3.0373 3.1280 3.2184 3.9799 5.6351 |
| 5.7031 5.7643 7.6760 7.7052 7.7462 8.2740 8.3798 8.4408 |
| 9.3453 9.3781 9.4313 9.6300 10.9749 11.1260 12.2777 12.4380 |
| |
| k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): |
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| -7.1144 -4.1252 -3.5289 -3.4500 -3.4146 -3.3937 1.0525 1.1122 |
| 1.1380 1.1783 2.7280 2.8103 2.8308 2.8838 5.4982 5.5090 |
| 5.5735 5.5823 6.1771 7.5981 7.6618 7.6944 7.7608 8.0429 |
| 8.0515 10.3278 10.3797 10.4166 10.4523 10.8072 10.8145 11.1585 |
| |
| k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): |
|
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| -6.1122 -5.3696 -5.3419 -3.2165 -3.1426 -0.7233 -0.6000 -0.5552 |
| 1.5791 1.6783 2.4087 3.9731 4.5995 4.7066 5.4978 5.5547 |
| 5.9979 6.0490 6.1372 6.1664 7.3766 7.4642 7.6698 8.4945 |
| 8.5394 8.6256 8.6738 9.4980 9.5436 9.9376 9.9687 12.0007 |
| |
| k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): |
|
|
| -7.3689 -5.1222 -2.4346 -2.3940 -2.3236 -1.5868 -1.5288 -1.4635 |
| 1.2538 1.3319 1.3685 3.0326 3.1056 3.1705 4.0098 5.6733 |
| 5.7565 5.8037 7.6484 7.6919 7.7188 8.3161 8.4229 8.5022 |
| 9.3072 9.3625 9.3885 9.6845 10.9805 11.0750 12.2780 12.3680 |
| |
| k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): |
|
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| -7.3689 -5.1213 -2.4465 -2.3954 -2.3358 -1.5901 -1.5260 -1.4667 |
| 1.2931 1.3342 1.4089 3.0831 3.1429 3.2294 3.9516 5.6164 |
| 5.6374 5.7120 7.6870 7.7207 7.7753 8.2716 8.3069 8.3893 |
| 9.3794 9.4110 9.4882 9.5754 11.0160 11.0919 12.3478 12.4469 |
| |
| k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): |
|
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| -7.3693 -5.1205 -2.4437 -2.3885 -2.3287 -1.5993 -1.5238 -1.4650 |
| 1.2599 1.3406 1.3956 3.0432 3.1343 3.2002 3.9822 5.6523 |
| 5.7130 5.7467 7.6524 7.6998 7.7663 8.3071 8.3796 8.4147 |
| 9.3246 9.3693 9.4499 9.6533 10.9649 11.1197 12.2821 12.4360 |
| |
| k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): |
|
|
| -7.1145 -4.1244 -3.5240 -3.4791 -3.4074 -3.3757 1.0237 1.0907 |
| 1.1266 1.2340 2.7298 2.7761 2.8472 2.9053 5.4761 5.5258 |
| 5.5636 5.6099 6.1718 7.6025 7.6490 7.7030 7.7590 8.0151 |
| 8.0756 10.2695 10.3489 10.4200 10.5133 10.7787 10.8656 11.1576 |
| |
| k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): |
|
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| -7.1144 -4.1251 -3.5162 -3.4727 -3.4093 -3.3890 1.0616 1.1002 |
| 1.1310 1.1867 2.7338 2.7918 2.8425 2.8879 5.4978 5.5256 |
| 5.5570 5.5852 6.1733 7.6009 7.6460 7.7033 7.7603 8.0172 |
| 8.0833 10.3239 10.3494 10.4095 10.4873 10.7702 10.8445 11.1705 |
| |
| k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): |
|
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| -6.1096 -5.3773 -5.3391 -3.1859 -3.1705 -0.7230 -0.5836 -0.5727 |
| 1.6265 1.6347 2.4063 3.9713 4.6434 4.6695 5.5046 5.5194 |
| 6.0321 6.0507 6.1021 6.1801 7.4203 7.4281 7.6644 8.4898 |
| 8.5464 8.6253 8.6766 9.5013 9.5581 9.8777 10.0122 11.9991 |
| |
| k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): |
|
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| -6.1118 -5.3954 -5.3159 -3.2259 -3.1301 -0.7355 -0.6104 -0.5257 |
| 1.5702 1.6348 2.4365 3.9829 4.5509 4.6864 5.5149 5.6078 |
| 5.9931 6.0625 6.1180 6.2004 7.3792 7.4336 7.7208 8.5037 |
| 8.5497 8.6359 8.6730 9.4445 9.5306 9.9352 10.0182 11.9361 |
| |
| k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): |
|
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| -6.1099 -5.3952 -5.3194 -3.2360 -3.1226 -0.7142 -0.6107 -0.5678 |
| 1.6329 1.6842 2.3802 3.9631 4.6083 4.7750 5.4519 5.5208 |
| 6.0054 6.0409 6.1118 6.1624 7.4243 7.4677 7.6234 8.4467 |
| 8.5247 8.5923 8.7148 9.4992 9.6125 9.8971 9.9598 12.0663 |
| |
| k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): |
|
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| -6.1110 -5.3772 -5.3367 -3.2124 -3.1421 -0.7475 -0.5888 -0.5346 |
| 1.5754 1.6344 2.4309 3.9845 4.5700 4.6698 5.5193 5.5976 |
| 5.9916 6.0274 6.1443 6.2154 7.3739 7.4231 7.7196 8.4911 |
| 8.5768 8.6344 8.6724 9.4679 9.5124 9.9335 10.0145 11.9379 |
| |
| k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): |
|
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| -6.1109 -5.3823 -5.3311 -3.2024 -3.1593 -0.7122 -0.5967 -0.5769 |
| 1.6310 1.6783 2.3815 3.9627 4.6548 4.7260 5.4757 5.4939 |
| 6.0214 6.0563 6.1007 6.1514 7.4186 7.4667 7.6171 8.4952 |
| 8.5238 8.5712 8.6998 9.5229 9.6055 9.8949 9.9497 12.0625 |
| |
| highest occupied level (ev): 13.4905 |
|
|
| ! total energy = -192.53749707 Ry |
| estimated scf accuracy < 1.4E-11 Ry |
| |
| The total energy is the sum of the following terms: |
| one-electron contribution = 65.98622312 Ry |
| hartree contribution = 15.46024875 Ry |
| xc contribution = -69.42413459 Ry |
| ewald contribution = -204.55983435 Ry |
| |
| convergence has been achieved in 11 iterations |
| |
| Forces acting on atoms (cartesian axes, Ry/au): |
| |
| atom 1 type 1 force = 0.00842038 -0.00421879 0.02572461 |
| atom 2 type 1 force = -0.00751364 -0.00156307 0.00618328 |
| atom 3 type 1 force = -0.00275664 -0.04264071 -0.00949781 |
| atom 4 type 1 force = 0.00579513 0.01944667 0.00477063 |
| atom 5 type 1 force = -0.01554449 0.01633887 -0.00080437 |
| atom 6 type 1 force = 0.01049017 -0.01328813 -0.00510056 |
| atom 7 type 1 force = -0.02729741 0.01519019 0.01250910 |
| atom 8 type 1 force = 0.02296148 0.01581271 -0.00737098 |
| atom 9 type 1 force = 0.00911024 0.01778847 -0.00645377 |
| atom 10 type 1 force = -0.01482916 -0.01318187 -0.02947666 |
| atom 11 type 1 force = 0.02746296 0.02199505 0.04071390 |
| atom 12 type 1 force = -0.02403039 -0.01326252 -0.00659984 |
| atom 13 type 1 force = 0.00720312 0.03162530 -0.02577561 |
| atom 14 type 1 force = 0.01718598 -0.00687741 0.00107291 |
| atom 15 type 1 force = -0.01097354 0.00541814 0.01909851 |
| atom 16 type 1 force = -0.00568418 -0.04858291 -0.01899336 |
| The non-local contrib. to forces |
| atom 1 type 1 force = 0.00711547 -0.00951139 0.02314191 |
| atom 2 type 1 force = -0.00846842 -0.00047069 0.00645854 |
| atom 3 type 1 force = -0.00336045 -0.03337289 -0.00654940 |
| atom 4 type 1 force = -0.00308225 0.01216035 0.00587984 |
| atom 5 type 1 force = -0.00847086 0.01606497 0.00008847 |
| atom 6 type 1 force = 0.01447297 -0.01070610 0.00023077 |
| atom 7 type 1 force = -0.01623941 0.01172783 0.00652646 |
| atom 8 type 1 force = 0.02075836 0.01149760 -0.00587296 |
| atom 9 type 1 force = 0.00117280 0.01375365 -0.00764970 |
| atom 10 type 1 force = -0.01376384 -0.00730841 -0.02638847 |
| atom 11 type 1 force = 0.02072322 0.02125567 0.03168495 |
| atom 12 type 1 force = -0.01057952 -0.00724066 -0.00008096 |
| atom 13 type 1 force = 0.00222398 0.02227059 -0.02589827 |
| atom 14 type 1 force = 0.00516954 -0.00508262 -0.00049704 |
| atom 15 type 1 force = -0.00588311 -0.00163588 0.01495654 |
| atom 16 type 1 force = -0.00189975 -0.03301203 -0.01579119 |
| The ionic contribution to forces |
| atom 1 type 1 force = 0.01948579 0.04888591 0.07861169 |
| atom 2 type 1 force = 0.02249805 -0.03758189 -0.01353904 |
| atom 3 type 1 force = -0.03017060 -0.15638973 -0.06317576 |
| atom 4 type 1 force = 0.14758528 0.06915105 0.11814441 |
| atom 5 type 1 force = -0.06616051 0.05872367 0.01099147 |
| atom 6 type 1 force = -0.05695014 0.08990521 -0.06941313 |
| atom 7 type 1 force = -0.17002539 0.05250146 0.06477466 |
| atom 8 type 1 force = -0.03457749 0.03969166 -0.03329597 |
| atom 9 type 1 force = 0.10542280 0.07709819 -0.06059890 |
| atom 10 type 1 force = 0.08556555 -0.03905510 -0.03843351 |
| atom 11 type 1 force = 0.08125740 -0.00480450 0.12274770 |
| atom 12 type 1 force = -0.21137084 -0.13010765 -0.00615961 |
| atom 13 type 1 force = 0.08285475 0.05789262 -0.13149655 |
| atom 14 type 1 force = 0.15522314 0.04487908 -0.05340348 |
| atom 15 type 1 force = -0.03628072 0.00698530 0.10360150 |
| atom 16 type 1 force = -0.09435707 -0.17777527 -0.02935548 |
| The local contribution to forces |
| atom 1 type 1 force = -0.01810940 -0.04380044 -0.07456251 |
| atom 2 type 1 force = -0.02169361 0.03621078 0.01333077 |
| atom 3 type 1 force = 0.03047133 0.14503419 0.05931503 |
| atom 4 type 1 force = -0.13752995 -0.06101300 -0.11842674 |
| atom 5 type 1 force = 0.05823630 -0.05769073 -0.01145257 |
| atom 6 type 1 force = 0.05315906 -0.09224832 0.06366786 |
| atom 7 type 1 force = 0.15733330 -0.04825283 -0.05822744 |
| atom 8 type 1 force = 0.03762881 -0.03480986 0.03116904 |
| atom 9 type 1 force = -0.09677983 -0.07170802 0.06111409 |
| atom 10 type 1 force = -0.08674624 0.03232710 0.03428353 |
| atom 11 type 1 force = -0.07325112 0.00662577 -0.11200700 |
| atom 12 type 1 force = 0.19582683 0.12318678 -0.00034941 |
| atom 13 type 1 force = -0.07739331 -0.04747836 0.12997263 |
| atom 14 type 1 force = -0.14209085 -0.04683959 0.05462067 |
| atom 15 type 1 force = 0.03119509 0.00021717 -0.09784552 |
| atom 16 type 1 force = 0.08984199 0.15987112 0.02516814 |
| The core correction contribution to forces |
| atom 1 type 1 force = -0.00006997 0.00020895 -0.00146661 |
| atom 2 type 1 force = 0.00015096 0.00027971 -0.00006844 |
| atom 3 type 1 force = 0.00030111 0.00208641 0.00091354 |
| atom 4 type 1 force = -0.00117870 -0.00085257 -0.00082478 |
| atom 5 type 1 force = 0.00085069 -0.00075809 -0.00043339 |
| atom 6 type 1 force = -0.00019043 -0.00023631 0.00041359 |
| atom 7 type 1 force = 0.00163303 -0.00078628 -0.00056273 |
| atom 8 type 1 force = -0.00085044 -0.00056832 0.00062967 |
| atom 9 type 1 force = -0.00070445 -0.00135516 0.00067871 |
| atom 10 type 1 force = 0.00011771 0.00085547 0.00106139 |
| atom 11 type 1 force = -0.00126663 -0.00108304 -0.00171041 |
| atom 12 type 1 force = 0.00209187 0.00089702 -0.00000927 |
| atom 13 type 1 force = -0.00048040 -0.00105789 0.00164569 |
| atom 14 type 1 force = -0.00111540 0.00016579 0.00035027 |
| atom 15 type 1 force = -0.00000623 -0.00015049 -0.00161385 |
| atom 16 type 1 force = 0.00073030 0.00233306 0.00098632 |
| 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 = -0.00000151 -0.00000183 0.00000011 |
| atom 2 type 1 force = -0.00000060 -0.00000097 0.00000144 |
| atom 3 type 1 force = 0.00000198 0.00000132 -0.00000124 |
| atom 4 type 1 force = 0.00000075 0.00000084 -0.00000211 |
| atom 5 type 1 force = -0.00000011 -0.00000095 0.00000164 |
| atom 6 type 1 force = -0.00000129 -0.00000261 0.00000033 |
| atom 7 type 1 force = 0.00000106 0.00000001 -0.00000187 |
| atom 8 type 1 force = 0.00000224 0.00000163 -0.00000078 |
| atom 9 type 1 force = -0.00000107 -0.00000020 0.00000202 |
| atom 10 type 1 force = -0.00000233 -0.00000093 0.00000040 |
| atom 11 type 1 force = 0.00000009 0.00000114 -0.00000135 |
| atom 12 type 1 force = 0.00000128 0.00000198 -0.00000060 |
| atom 13 type 1 force = -0.00000189 -0.00000165 0.00000089 |
| atom 14 type 1 force = -0.00000045 -0.00000008 0.00000248 |
| atom 15 type 1 force = 0.00000144 0.00000204 -0.00000018 |
| atom 16 type 1 force = 0.00000036 0.00000020 -0.00000115 |
| |
| Total force = 0.129260 Total SCF correction = 0.000009 |
| |
| Writing all to output data dir ./diamond.save/ |
| |
| init_run : 0.39s CPU 0.48s WALL ( 1 calls) |
| electrons : 9.18s CPU 10.38s WALL ( 1 calls) |
| forces : 0.12s CPU 0.12s WALL ( 1 calls) |
| |
| Called by init_run: |
| wfcinit : 0.37s 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 : 8.33s CPU 9.36s WALL ( 11 calls) |
| sum_band : 0.78s CPU 0.93s WALL ( 11 calls) |
| v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) |
| mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) |
| |
| Called by c_bands: |
| init_us_2 : 0.16s CPU 0.17s WALL ( 336 calls) |
| init_us_2:cp : 0.16s CPU 0.17s WALL ( 336 calls) |
| cegterg : 7.96s CPU 8.98s WALL ( 154 calls) |
| |
| Called by *egterg: |
| cdiaghg : 0.71s CPU 0.72s WALL ( 722 calls) |
| h_psi : 6.16s CPU 7.23s WALL ( 736 calls) |
| g_psi : 0.02s CPU 0.02s WALL ( 568 calls) |
| |
| Called by h_psi: |
| h_psi:calbec : 0.69s CPU 0.75s WALL ( 736 calls) |
| vloc_psi : 4.59s CPU 5.58s WALL ( 736 calls) |
| add_vuspsi : 0.84s CPU 0.85s WALL ( 736 calls) |
| |
| General routines |
| calbec : 0.74s CPU 0.80s WALL ( 792 calls) |
| fft : 0.03s CPU 0.04s WALL ( 130 calls) |
| ffts : 0.00s CPU 0.00s WALL ( 11 calls) |
| fftw : 4.87s CPU 5.91s WALL ( 39012 calls) |
| |
| Parallel routines |
| |
| PWSCF : 9.75s CPU 11.09s WALL |
| |
| |
| This run was terminated on: 13: 5:12 3Mar2026 |
|
|
| =------------------------------------------------------------------------------= |
| JOB DONE. |
| =------------------------------------------------------------------------------= |
|
|
