element(s): ['Mn'] AFLOW prototype label: A_cI58_217_ac2g Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3576', '0.17674192', '0.86113268', '0.45245414', '0.092385884', '0.7173459'] model name: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.17674192 0.17674192 0.17674192] [0.36113268 0.36113268 0.95245414] [0.09238588 0.09238588 0.7173459 ]] spacegroup = 217 cell = [[10.3576, 0, 0], [0, 10.3576, 0], [0, 0, 10.3576]] ========================================= Step Time Energy fmax BFGS: 0 17:19:36 -44.556715 0.855214 BFGS: 1 17:19:37 -44.592759 0.854950 BFGS: 2 17:19:38 -44.737793 0.853581 BFGS: 3 17:19:39 -44.879668 0.851822 BFGS: 4 17:19:41 -45.018783 0.849710 BFGS: 5 17:19:42 -45.155440 0.847273 BFGS: 6 17:19:44 -45.289868 0.844534 BFGS: 7 17:19:45 -45.422246 0.841512 BFGS: 8 17:19:45 -45.552720 0.838221 BFGS: 9 17:19:47 -45.681407 0.834673 BFGS: 10 17:19:48 -45.808404 0.830879 BFGS: 11 17:19:50 -45.933792 0.826847 BFGS: 12 17:19:51 -46.057640 0.822585 BFGS: 13 17:19:52 -46.180009 0.818100 BFGS: 14 17:19:52 -46.300948 0.813396 BFGS: 15 17:19:53 -46.420502 0.808480 BFGS: 16 17:19:54 -46.538711 0.803356 BFGS: 17 17:19:55 -46.655607 0.798026 BFGS: 18 17:19:56 -46.771221 0.792499 BFGS: 19 17:19:57 -46.885579 0.786783 BFGS: 20 17:19:58 -46.998706 0.780881 BFGS: 21 17:19:59 -47.110624 0.774794 BFGS: 22 17:20:00 -47.221349 0.768523 BFGS: 23 17:20:01 -47.330896 0.762070 BFGS: 24 17:20:02 -47.439278 0.755435 BFGS: 25 17:20:04 -47.546506 0.748619 BFGS: 26 17:20:05 -47.652586 0.741621 BFGS: 27 17:20:05 -47.757524 0.734443 BFGS: 28 17:20:07 -47.861325 0.727082 BFGS: 29 17:20:07 -47.963990 0.719540 BFGS: 30 17:20:08 -48.065519 0.711816 BFGS: 31 17:20:09 -48.165911 0.703908 BFGS: 32 17:20:10 -48.265165 0.695817 BFGS: 33 17:20:10 -48.363275 0.687540 BFGS: 34 17:20:11 -48.460238 0.679077 BFGS: 35 17:20:12 -48.556046 0.670427 BFGS: 36 17:20:12 -48.650694 0.661587 BFGS: 37 17:20:13 -48.744174 0.652557 BFGS: 38 17:20:14 -48.836477 0.643330 BFGS: 39 17:20:15 -48.927592 0.633907 BFGS: 40 17:20:16 -49.017510 0.624287 BFGS: 41 17:20:17 -49.106221 0.614471 BFGS: 42 17:20:17 -49.193714 0.604456 BFGS: 43 17:20:18 -49.279978 0.594240 BFGS: 44 17:20:19 -49.365002 0.583820 BFGS: 45 17:20:20 -49.448776 0.573196 BFGS: 46 17:20:21 -49.531289 0.562367 BFGS: 47 17:20:22 -49.612529 0.551332 BFGS: 48 17:20:23 -49.692488 0.540090 BFGS: 49 17:20:24 -49.771155 0.528638 BFGS: 50 17:20:25 -49.848520 0.516974 BFGS: 51 17:20:26 -49.924575 0.505095 BFGS: 52 17:20:27 -49.999311 0.493000 BFGS: 53 17:20:28 -50.072719 0.480686 BFGS: 54 17:20:29 -50.144792 0.468151 BFGS: 55 17:20:30 -50.215522 0.455394 BFGS: 56 17:20:31 -50.284905 0.442414 BFGS: 57 17:20:31 -50.352933 0.429214 BFGS: 58 17:20:32 -50.419603 0.415797 BFGS: 59 17:20:33 -50.484910 0.402160 BFGS: 60 17:20:33 -50.548851 0.388301 BFGS: 61 17:20:34 -50.611421 0.374219 BFGS: 62 17:20:35 -50.672617 0.359916 BFGS: 63 17:20:36 -50.732437 0.345389 BFGS: 64 17:20:36 -50.790877 0.330635 BFGS: 65 17:20:37 -50.847931 0.315652 BFGS: 66 17:20:38 -50.903596 0.308365 BFGS: 67 17:20:39 -50.957865 0.303743 BFGS: 68 17:20:40 -51.010731 0.298491 BFGS: 69 17:20:40 -51.062183 0.292565 BFGS: 70 17:20:41 -51.112210 0.285918 BFGS: 71 17:20:41 -51.160796 0.278500 BFGS: 72 17:20:42 -51.207920 0.270252 BFGS: 73 17:20:42 -51.253560 0.261109 BFGS: 74 17:20:43 -51.297685 0.250999 BFGS: 75 17:20:44 -51.340262 0.239840 BFGS: 76 17:20:45 -51.381249 0.227536 BFGS: 77 17:20:46 -51.420600 0.213982 BFGS: 78 17:20:47 -51.458259 0.199051 BFGS: 79 17:20:48 -51.494167 0.182595 BFGS: 80 17:20:49 -51.528256 0.166952 BFGS: 81 17:20:50 -51.560455 0.173081 BFGS: 82 17:20:50 -51.590696 0.178306 BFGS: 83 17:20:51 -51.618925 0.182320 BFGS: 84 17:20:52 -51.645130 0.184647 BFGS: 85 17:20:52 -51.669413 0.184463 BFGS: 86 17:20:53 -51.692213 0.180025 BFGS: 87 17:20:53 -51.715209 0.165873 BFGS: 88 17:20:54 -51.734144 0.143693 BFGS: 89 17:20:54 -51.764336 0.098106 BFGS: 90 17:20:55 -51.778729 0.073393 BFGS: 91 17:20:55 -51.787056 0.054576 BFGS: 92 17:20:56 -51.790175 0.039697 BFGS: 93 17:20:57 -51.790828 0.036283 BFGS: 94 17:20:57 -51.792780 0.024532 BFGS: 95 17:20:58 -51.793992 0.017591 BFGS: 96 17:20:58 -51.794812 0.020736 BFGS: 97 17:20:59 -51.795087 0.015346 BFGS: 98 17:20:59 -51.795207 0.007696 BFGS: 99 17:21:00 -51.795260 0.002892 BFGS: 100 17:21:01 -51.795276 0.002330 BFGS: 101 17:21:01 -51.795282 0.002533 BFGS: 102 17:21:02 -51.795287 0.002180 BFGS: 103 17:21:02 -51.795291 0.001154 BFGS: 104 17:21:03 -51.795293 0.000324 BFGS: 105 17:21:03 -51.795293 0.000265 BFGS: 106 17:21:04 -51.795293 0.000227 BFGS: 107 17:21:05 -51.795293 0.000167 BFGS: 108 17:21:06 -51.795293 0.000082 BFGS: 109 17:21:06 -51.795293 0.000025 BFGS: 110 17:21:07 -51.795293 0.000005 BFGS: 111 17:21:07 -51.795293 0.000001 BFGS: 112 17:21:08 -51.795293 0.000000 BFGS: 113 17:21:08 -51.795293 0.000000 Minimization converged after 113 steps. Maximum force component: 2.583478087600339e-09 eV/Angstrom Maximum stress component: 1.582358159980922e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.16893645 0.16893645 0.16893645] [0.83106355 0.83106355 0.16893645] [0.83106355 0.16893645 0.83106355] [0.16893645 0.83106355 0.83106355] [0.66893645 0.66893645 0.66893645] [0.33106355 0.33106355 0.66893645] [0.33106355 0.66893645 0.33106355] [0.66893645 0.33106355 0.33106355] [0.36264548 0.36264548 0.94767045] [0.63735452 0.63735452 0.94767045] [0.63735452 0.36264548 0.05232955] [0.36264548 0.63735452 0.05232955] [0.94767045 0.36264548 0.36264548] [0.94767045 0.63735452 0.63735452] [0.05232955 0.63735452 0.36264548] [0.05232955 0.36264548 0.63735452] [0.36264548 0.94767045 0.36264548] [0.63735452 0.94767045 0.63735452] [0.36264548 0.05232955 0.63735452] [0.63735452 0.05232955 0.36264548] [0.86264548 0.86264548 0.44767045] [0.13735452 0.13735452 0.44767045] [0.13735452 0.86264548 0.55232955] [0.86264548 0.13735452 0.55232955] [0.44767045 0.86264548 0.86264548] [0.44767045 0.13735452 0.13735452] [0.55232955 0.13735452 0.86264548] [0.55232955 0.86264548 0.13735452] [0.86264548 0.44767045 0.86264548] [0.13735452 0.44767045 0.13735452] [0.86264548 0.55232955 0.13735452] [0.13735452 0.55232955 0.86264548] [0.0945379 0.0945379 0.71377139] [0.9054621 0.9054621 0.71377139] [0.9054621 0.0945379 0.28622861] [0.0945379 0.9054621 0.28622861] [0.71377139 0.0945379 0.0945379 ] [0.71377139 0.9054621 0.9054621 ] [0.28622861 0.9054621 0.0945379 ] [0.28622861 0.0945379 0.9054621 ] [0.0945379 0.71377139 0.0945379 ] [0.9054621 0.71377139 0.9054621 ] [0.0945379 0.28622861 0.9054621 ] [0.9054621 0.28622861 0.0945379 ] [0.5945379 0.5945379 0.21377139] [0.4054621 0.4054621 0.21377139] [0.4054621 0.5945379 0.78622861] [0.5945379 0.4054621 0.78622861] [0.21377139 0.5945379 0.5945379 ] [0.21377139 0.4054621 0.4054621 ] [0.78622861 0.4054621 0.5945379 ] [0.78622861 0.5945379 0.4054621 ] [0.5945379 0.21377139 0.5945379 ] [0.4054621 0.21377139 0.4054621 ] [0.5945379 0.78622861 0.4054621 ] [0.4054621 0.78622861 0.5945379 ]] cellpar = Cell([[9.611803437106476, 4.5786605845299004e-32, -6.878410026034523e-33], [-2.592849837208335e-33, 9.611803437106476, -1.040366402741539e-17], [1.4971949707539798e-32, -1.0403664027415385e-17, 9.611803437106476]]) forces = [[ 3.45550988e-32 3.45550988e-32 3.45550988e-32] [ 3.94915415e-32 3.94915415e-32 3.94915415e-32] [-1.28718990e-09 -1.28718990e-09 -1.28718990e-09] [ 1.28718990e-09 1.28718990e-09 -1.28718990e-09] [ 1.28718990e-09 -1.28718990e-09 1.28718990e-09] [-1.28718990e-09 1.28718990e-09 1.28718990e-09] [-1.28718990e-09 -1.28718990e-09 -1.28718990e-09] [ 1.28718990e-09 1.28718990e-09 -1.28718990e-09] [ 1.28718990e-09 -1.28718990e-09 1.28718990e-09] [-1.28718990e-09 1.28718990e-09 1.28718990e-09] [-1.25937147e-09 -1.25937147e-09 -2.58347809e-09] [ 1.25937147e-09 1.25937147e-09 -2.58347809e-09] [ 1.25937147e-09 -1.25937147e-09 2.58347809e-09] [-1.25937147e-09 1.25937147e-09 2.58347809e-09] [-2.58347809e-09 -1.25937147e-09 -1.25937147e-09] [-2.58347809e-09 1.25937147e-09 1.25937147e-09] [ 2.58347809e-09 1.25937147e-09 -1.25937147e-09] [ 2.58347809e-09 -1.25937147e-09 1.25937147e-09] [-1.25937147e-09 -2.58347809e-09 -1.25937147e-09] [ 1.25937147e-09 -2.58347809e-09 1.25937147e-09] [-1.25937147e-09 2.58347809e-09 1.25937147e-09] [ 1.25937147e-09 2.58347809e-09 -1.25937147e-09] [-1.25937147e-09 -1.25937147e-09 -2.58347809e-09] [ 1.25937147e-09 1.25937147e-09 -2.58347809e-09] [ 1.25937147e-09 -1.25937147e-09 2.58347809e-09] [-1.25937147e-09 1.25937147e-09 2.58347809e-09] [-2.58347809e-09 -1.25937147e-09 -1.25937147e-09] [-2.58347809e-09 1.25937147e-09 1.25937147e-09] [ 2.58347809e-09 1.25937147e-09 -1.25937147e-09] [ 2.58347809e-09 -1.25937147e-09 1.25937147e-09] [-1.25937147e-09 -2.58347809e-09 -1.25937147e-09] [ 1.25937147e-09 -2.58347809e-09 1.25937147e-09] [-1.25937147e-09 2.58347809e-09 1.25937147e-09] [ 1.25937147e-09 2.58347809e-09 -1.25937147e-09] [-1.61797981e-09 -1.61797981e-09 1.77427009e-09] [ 1.61797981e-09 1.61797981e-09 1.77427009e-09] [ 1.61797981e-09 -1.61797981e-09 -1.77427009e-09] [-1.61797981e-09 1.61797981e-09 -1.77427009e-09] [ 1.77427009e-09 -1.61797981e-09 -1.61797981e-09] [ 1.77427009e-09 1.61797981e-09 1.61797981e-09] [-1.77427009e-09 1.61797981e-09 -1.61797981e-09] [-1.77427009e-09 -1.61797981e-09 1.61797981e-09] [-1.61797981e-09 1.77427009e-09 -1.61797981e-09] [ 1.61797981e-09 1.77427009e-09 1.61797981e-09] [-1.61797981e-09 -1.77427009e-09 1.61797981e-09] [ 1.61797981e-09 -1.77427009e-09 -1.61797981e-09] [-1.61797981e-09 -1.61797981e-09 1.77427009e-09] [ 1.61797981e-09 1.61797981e-09 1.77427009e-09] [ 1.61797981e-09 -1.61797981e-09 -1.77427009e-09] [-1.61797981e-09 1.61797981e-09 -1.77427009e-09] [ 1.77427009e-09 -1.61797981e-09 -1.61797981e-09] [ 1.77427009e-09 1.61797981e-09 1.61797981e-09] [-1.77427009e-09 1.61797981e-09 -1.61797981e-09] [-1.77427009e-09 -1.61797981e-09 1.61797981e-09] [-1.61797981e-09 1.77427009e-09 -1.61797981e-09] [ 1.61797981e-09 1.77427009e-09 1.61797981e-09] [-1.61797981e-09 -1.77427009e-09 1.61797981e-09] [ 1.61797981e-09 -1.77427009e-09 -1.61797981e-09]] stress = [1.58235816e-10 1.58235816e-10 1.58235816e-10 7.15863506e-27 1.77889140e-34 4.78992419e-51] energy per atom = -0.8930222970534374 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0