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_000 ==== 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 16:29:37 -44.556715 0.855214 BFGS: 1 16:29:38 -44.592759 0.854950 BFGS: 2 16:29:38 -44.737793 0.853581 BFGS: 3 16:29:39 -44.879668 0.851822 BFGS: 4 16:29:39 -45.018783 0.849710 BFGS: 5 16:29:40 -45.155440 0.847273 BFGS: 6 16:29:40 -45.289868 0.844534 BFGS: 7 16:29:41 -45.422246 0.841512 BFGS: 8 16:29:42 -45.552720 0.838221 BFGS: 9 16:29:42 -45.681407 0.834673 BFGS: 10 16:29:43 -45.808404 0.830879 BFGS: 11 16:29:43 -45.933792 0.826847 BFGS: 12 16:29:43 -46.057640 0.822585 BFGS: 13 16:29:43 -46.180009 0.818100 BFGS: 14 16:29:44 -46.300948 0.813396 BFGS: 15 16:29:44 -46.420502 0.808480 BFGS: 16 16:29:44 -46.538711 0.803356 BFGS: 17 16:29:45 -46.655607 0.798026 BFGS: 18 16:29:45 -46.771221 0.792499 BFGS: 19 16:29:45 -46.885579 0.786783 BFGS: 20 16:29:46 -46.998706 0.780881 BFGS: 21 16:29:46 -47.110624 0.774794 BFGS: 22 16:29:46 -47.221349 0.768523 BFGS: 23 16:29:47 -47.330896 0.762070 BFGS: 24 16:29:47 -47.439278 0.755435 BFGS: 25 16:29:47 -47.546506 0.748619 BFGS: 26 16:29:47 -47.652586 0.741621 BFGS: 27 16:29:48 -47.757524 0.734443 BFGS: 28 16:29:48 -47.861325 0.727082 BFGS: 29 16:29:48 -47.963990 0.719540 BFGS: 30 16:29:49 -48.065519 0.711816 BFGS: 31 16:29:49 -48.165911 0.703908 BFGS: 32 16:29:49 -48.265165 0.695817 BFGS: 33 16:29:50 -48.363275 0.687540 BFGS: 34 16:29:50 -48.460238 0.679077 BFGS: 35 16:29:51 -48.556046 0.670427 BFGS: 36 16:29:52 -48.650694 0.661587 BFGS: 37 16:29:53 -48.744174 0.652557 BFGS: 38 16:29:53 -48.836477 0.643330 BFGS: 39 16:29:54 -48.927592 0.633907 BFGS: 40 16:29:55 -49.017510 0.624287 BFGS: 41 16:29:56 -49.106221 0.614471 BFGS: 42 16:29:56 -49.193714 0.604456 BFGS: 43 16:29:57 -49.279978 0.594240 BFGS: 44 16:29:57 -49.365002 0.583820 BFGS: 45 16:29:58 -49.448776 0.573196 BFGS: 46 16:29:58 -49.531289 0.562367 BFGS: 47 16:29:59 -49.612529 0.551332 BFGS: 48 16:29:59 -49.692488 0.540090 BFGS: 49 16:30:00 -49.771155 0.528638 BFGS: 50 16:30:00 -49.848520 0.516974 BFGS: 51 16:30:00 -49.924575 0.505095 BFGS: 52 16:30:01 -49.999311 0.493000 BFGS: 53 16:30:01 -50.072719 0.480686 BFGS: 54 16:30:02 -50.144792 0.468151 BFGS: 55 16:30:02 -50.215522 0.455394 BFGS: 56 16:30:03 -50.284905 0.442414 BFGS: 57 16:30:03 -50.352933 0.429214 BFGS: 58 16:30:04 -50.419603 0.415797 BFGS: 59 16:30:04 -50.484910 0.402160 BFGS: 60 16:30:04 -50.548851 0.388301 BFGS: 61 16:30:05 -50.611421 0.374219 BFGS: 62 16:30:05 -50.672617 0.359916 BFGS: 63 16:30:06 -50.732437 0.345389 BFGS: 64 16:30:06 -50.790877 0.330635 BFGS: 65 16:30:07 -50.847931 0.315652 BFGS: 66 16:30:07 -50.903596 0.308365 BFGS: 67 16:30:08 -50.957865 0.303743 BFGS: 68 16:30:08 -51.010731 0.298491 BFGS: 69 16:30:09 -51.062183 0.292565 BFGS: 70 16:30:09 -51.112210 0.285918 BFGS: 71 16:30:10 -51.160796 0.278500 BFGS: 72 16:30:10 -51.207920 0.270252 BFGS: 73 16:30:11 -51.253560 0.261109 BFGS: 74 16:30:11 -51.297685 0.250999 BFGS: 75 16:30:12 -51.340262 0.239840 BFGS: 76 16:30:12 -51.381249 0.227536 BFGS: 77 16:30:13 -51.420600 0.213982 BFGS: 78 16:30:13 -51.458259 0.199051 BFGS: 79 16:30:14 -51.494167 0.182595 BFGS: 80 16:30:14 -51.528256 0.166952 BFGS: 81 16:30:15 -51.560455 0.173081 BFGS: 82 16:30:15 -51.590696 0.178306 BFGS: 83 16:30:16 -51.618925 0.182320 BFGS: 84 16:30:17 -51.645130 0.184647 BFGS: 85 16:30:17 -51.669413 0.184463 BFGS: 86 16:30:18 -51.692213 0.180025 BFGS: 87 16:30:19 -51.715209 0.165873 BFGS: 88 16:30:20 -51.734144 0.143693 BFGS: 89 16:30:21 -51.764336 0.098106 BFGS: 90 16:30:23 -51.778729 0.073393 BFGS: 91 16:30:24 -51.787056 0.054576 BFGS: 92 16:30:25 -51.790175 0.039697 BFGS: 93 16:30:25 -51.790828 0.036283 BFGS: 94 16:30:26 -51.792780 0.024532 BFGS: 95 16:30:26 -51.793992 0.017591 BFGS: 96 16:30:27 -51.794812 0.020736 BFGS: 97 16:30:27 -51.795087 0.015346 BFGS: 98 16:30:28 -51.795207 0.007696 BFGS: 99 16:30:29 -51.795260 0.002892 BFGS: 100 16:30:30 -51.795276 0.002330 BFGS: 101 16:30:30 -51.795282 0.002533 BFGS: 102 16:30:31 -51.795287 0.002180 BFGS: 103 16:30:31 -51.795291 0.001154 BFGS: 104 16:30:32 -51.795293 0.000324 BFGS: 105 16:30:33 -51.795293 0.000265 BFGS: 106 16:30:33 -51.795293 0.000227 BFGS: 107 16:30:34 -51.795293 0.000167 BFGS: 108 16:30:34 -51.795293 0.000082 BFGS: 109 16:30:35 -51.795293 0.000025 BFGS: 110 16:30:35 -51.795293 0.000005 BFGS: 111 16:30:36 -51.795293 0.000001 BFGS: 112 16:30:36 -51.795293 0.000000 BFGS: 113 16:30:37 -51.795293 0.000000 Minimization converged after 113 steps. Maximum force component: 2.583479322452401e-09 eV/Angstrom Maximum stress component: 1.582356064151487e-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([[9.611803437106474, -6.206197482161587e-33, 1.240461942744113e-32], [2.5475757585515505e-32, 9.611803437106474, 4.026050766435103e-18], [-1.2185652293862519e-32, 4.0260507664351014e-18, 9.611803437106474]]) forces = [[-5.92373122e-32 -5.92373122e-32 -4.93644268e-32] [-3.94915415e-32 -3.94915415e-32 -3.94915415e-32] [-1.28718977e-09 -1.28718977e-09 -1.28718977e-09] [ 1.28718977e-09 1.28718977e-09 -1.28718977e-09] [ 1.28718977e-09 -1.28718977e-09 1.28718977e-09] [-1.28718977e-09 1.28718977e-09 1.28718977e-09] [-1.28718977e-09 -1.28718977e-09 -1.28718977e-09] [ 1.28718977e-09 1.28718977e-09 -1.28718977e-09] [ 1.28718977e-09 -1.28718977e-09 1.28718977e-09] [-1.28718977e-09 1.28718977e-09 1.28718977e-09] [-1.25937055e-09 -1.25937055e-09 -2.58347932e-09] [ 1.25937055e-09 1.25937055e-09 -2.58347932e-09] [ 1.25937055e-09 -1.25937055e-09 2.58347932e-09] [-1.25937055e-09 1.25937055e-09 2.58347932e-09] [-2.58347932e-09 -1.25937055e-09 -1.25937055e-09] [-2.58347932e-09 1.25937055e-09 1.25937055e-09] [ 2.58347932e-09 1.25937055e-09 -1.25937055e-09] [ 2.58347932e-09 -1.25937055e-09 1.25937055e-09] [-1.25937055e-09 -2.58347932e-09 -1.25937055e-09] [ 1.25937055e-09 -2.58347932e-09 1.25937055e-09] [-1.25937055e-09 2.58347932e-09 1.25937055e-09] [ 1.25937055e-09 2.58347932e-09 -1.25937055e-09] [-1.25937055e-09 -1.25937055e-09 -2.58347932e-09] [ 1.25937055e-09 1.25937055e-09 -2.58347932e-09] [ 1.25937055e-09 -1.25937055e-09 2.58347932e-09] [-1.25937055e-09 1.25937055e-09 2.58347932e-09] [-2.58347932e-09 -1.25937055e-09 -1.25937055e-09] [-2.58347932e-09 1.25937055e-09 1.25937055e-09] [ 2.58347932e-09 1.25937055e-09 -1.25937055e-09] [ 2.58347932e-09 -1.25937055e-09 1.25937055e-09] [-1.25937055e-09 -2.58347932e-09 -1.25937055e-09] [ 1.25937055e-09 -2.58347932e-09 1.25937055e-09] [-1.25937055e-09 2.58347932e-09 1.25937055e-09] [ 1.25937055e-09 2.58347932e-09 -1.25937055e-09] [-1.61798374e-09 -1.61798374e-09 1.77427574e-09] [ 1.61798374e-09 1.61798374e-09 1.77427574e-09] [ 1.61798374e-09 -1.61798374e-09 -1.77427574e-09] [-1.61798374e-09 1.61798374e-09 -1.77427574e-09] [ 1.77427574e-09 -1.61798374e-09 -1.61798374e-09] [ 1.77427574e-09 1.61798374e-09 1.61798374e-09] [-1.77427574e-09 1.61798374e-09 -1.61798374e-09] [-1.77427574e-09 -1.61798374e-09 1.61798374e-09] [-1.61798374e-09 1.77427574e-09 -1.61798374e-09] [ 1.61798374e-09 1.77427574e-09 1.61798374e-09] [-1.61798374e-09 -1.77427574e-09 1.61798374e-09] [ 1.61798374e-09 -1.77427574e-09 -1.61798374e-09] [-1.61798374e-09 -1.61798374e-09 1.77427574e-09] [ 1.61798374e-09 1.61798374e-09 1.77427574e-09] [ 1.61798374e-09 -1.61798374e-09 -1.77427574e-09] [-1.61798374e-09 1.61798374e-09 -1.77427574e-09] [ 1.77427574e-09 -1.61798374e-09 -1.61798374e-09] [ 1.77427574e-09 1.61798374e-09 1.61798374e-09] [-1.77427574e-09 1.61798374e-09 -1.61798374e-09] [-1.77427574e-09 -1.61798374e-09 1.61798374e-09] [-1.61798374e-09 1.77427574e-09 -1.61798374e-09] [ 1.61798374e-09 1.77427574e-09 1.61798374e-09] [-1.61798374e-09 -1.77427574e-09 1.61798374e-09] [ 1.61798374e-09 -1.77427574e-09 -1.61798374e-09]] stress = [ 1.58235606e-10 1.58235606e-10 1.58235606e-10 -8.80923752e-28 -7.11556558e-34 3.77682417e-51] energy per atom = -0.8930222970534383 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0