Program PWSCF v.7.2 starts on 3Mar2026 at 13:13:17 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 9106 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) = ( 0.0632980 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): -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): -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): -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): -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): -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 k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): -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): -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): -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): -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. =------------------------------------------------------------------------------=