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 18:16:37 -44.556715 0.8552 BFGS: 1 18:16:37 -44.592759 0.8550 BFGS: 2 18:16:38 -44.737793 0.8536 BFGS: 3 18:16:38 -44.879668 0.8518 BFGS: 4 18:16:38 -45.018783 0.8497 BFGS: 5 18:16:38 -45.155440 0.8473 BFGS: 6 18:16:39 -45.289868 0.8445 BFGS: 7 18:16:39 -45.422246 0.8415 BFGS: 8 18:16:39 -45.552720 0.8382 BFGS: 9 18:16:39 -45.681407 0.8347 BFGS: 10 18:16:40 -45.808404 0.8309 BFGS: 11 18:16:40 -45.933792 0.8268 BFGS: 12 18:16:40 -46.057640 0.8226 BFGS: 13 18:16:41 -46.180009 0.8181 BFGS: 14 18:16:41 -46.300948 0.8134 BFGS: 15 18:16:42 -46.420502 0.8085 BFGS: 16 18:16:42 -46.538711 0.8034 BFGS: 17 18:16:42 -46.655607 0.7980 BFGS: 18 18:16:42 -46.771221 0.7925 BFGS: 19 18:16:43 -46.885579 0.7868 BFGS: 20 18:16:43 -46.998706 0.7809 BFGS: 21 18:16:43 -47.110624 0.7748 BFGS: 22 18:16:43 -47.221349 0.7685 BFGS: 23 18:16:44 -47.330896 0.7621 BFGS: 24 18:16:44 -47.439278 0.7554 BFGS: 25 18:16:44 -47.546506 0.7486 BFGS: 26 18:16:44 -47.652586 0.7416 BFGS: 27 18:16:45 -47.757524 0.7344 BFGS: 28 18:16:45 -47.861325 0.7271 BFGS: 29 18:16:45 -47.963990 0.7195 BFGS: 30 18:16:45 -48.065519 0.7118 BFGS: 31 18:16:46 -48.165911 0.7039 BFGS: 32 18:16:46 -48.265165 0.6958 BFGS: 33 18:16:46 -48.363275 0.6875 BFGS: 34 18:16:46 -48.460238 0.6791 BFGS: 35 18:16:47 -48.556046 0.6704 BFGS: 36 18:16:47 -48.650694 0.6616 BFGS: 37 18:16:47 -48.744174 0.6526 BFGS: 38 18:16:47 -48.836477 0.6433 BFGS: 39 18:16:48 -48.927592 0.6339 BFGS: 40 18:16:48 -49.017510 0.6243 BFGS: 41 18:16:48 -49.106221 0.6145 BFGS: 42 18:16:48 -49.193714 0.6045 BFGS: 43 18:16:49 -49.279978 0.5942 BFGS: 44 18:16:49 -49.365002 0.5838 BFGS: 45 18:16:50 -49.448776 0.5732 BFGS: 46 18:16:50 -49.531289 0.5624 BFGS: 47 18:16:51 -49.612529 0.5513 BFGS: 48 18:16:51 -49.692488 0.5401 BFGS: 49 18:16:51 -49.771155 0.5286 BFGS: 50 18:16:52 -49.848520 0.5170 BFGS: 51 18:16:52 -49.924575 0.5051 BFGS: 52 18:16:52 -49.999311 0.4930 BFGS: 53 18:16:52 -50.072719 0.4807 BFGS: 54 18:16:53 -50.144792 0.4682 BFGS: 55 18:16:53 -50.215522 0.4554 BFGS: 56 18:16:53 -50.284905 0.4424 BFGS: 57 18:16:54 -50.352933 0.4292 BFGS: 58 18:16:54 -50.419603 0.4158 BFGS: 59 18:16:54 -50.484910 0.4022 BFGS: 60 18:16:54 -50.548851 0.3883 BFGS: 61 18:16:55 -50.611421 0.3742 BFGS: 62 18:16:56 -50.672617 0.3599 BFGS: 63 18:16:56 -50.732437 0.3454 BFGS: 64 18:16:56 -50.790877 0.3306 BFGS: 65 18:16:57 -50.847931 0.3157 BFGS: 66 18:16:57 -50.903596 0.3084 BFGS: 67 18:16:58 -50.957865 0.3037 BFGS: 68 18:16:58 -51.010731 0.2985 BFGS: 69 18:16:59 -51.062183 0.2926 BFGS: 70 18:17:00 -51.112210 0.2859 BFGS: 71 18:17:00 -51.160796 0.2785 BFGS: 72 18:17:01 -51.207920 0.2703 BFGS: 73 18:17:01 -51.253560 0.2611 BFGS: 74 18:17:02 -51.297685 0.2510 BFGS: 75 18:17:02 -51.340262 0.2398 BFGS: 76 18:17:03 -51.381249 0.2275 BFGS: 77 18:17:03 -51.420600 0.2140 BFGS: 78 18:17:03 -51.458259 0.1991 BFGS: 79 18:17:03 -51.494167 0.1826 BFGS: 80 18:17:04 -51.528256 0.1670 BFGS: 81 18:17:04 -51.560455 0.1731 BFGS: 82 18:17:04 -51.590696 0.1783 BFGS: 83 18:17:05 -51.618925 0.1823 BFGS: 84 18:17:05 -51.645130 0.1846 BFGS: 85 18:17:05 -51.669413 0.1845 BFGS: 86 18:17:05 -51.692213 0.1800 BFGS: 87 18:17:06 -51.715209 0.1659 BFGS: 88 18:17:06 -51.734144 0.1437 BFGS: 89 18:17:06 -51.764336 0.0981 BFGS: 90 18:17:06 -51.778729 0.0734 BFGS: 91 18:17:07 -51.787056 0.0546 BFGS: 92 18:17:07 -51.790175 0.0397 BFGS: 93 18:17:07 -51.790828 0.0363 BFGS: 94 18:17:08 -51.792780 0.0245 BFGS: 95 18:17:08 -51.793992 0.0176 BFGS: 96 18:17:08 -51.794812 0.0207 BFGS: 97 18:17:09 -51.795087 0.0153 BFGS: 98 18:17:09 -51.795207 0.0077 BFGS: 99 18:17:09 -51.795260 0.0029 BFGS: 100 18:17:10 -51.795276 0.0023 BFGS: 101 18:17:10 -51.795282 0.0025 BFGS: 102 18:17:10 -51.795287 0.0022 BFGS: 103 18:17:11 -51.795291 0.0012 BFGS: 104 18:17:11 -51.795293 0.0003 BFGS: 105 18:17:12 -51.795293 0.0003 BFGS: 106 18:17:12 -51.795293 0.0002 BFGS: 107 18:17:13 -51.795293 0.0002 BFGS: 108 18:17:14 -51.795293 0.0001 BFGS: 109 18:17:14 -51.795293 0.0000 BFGS: 110 18:17:15 -51.795293 0.0000 BFGS: 111 18:17:16 -51.795293 0.0000 BFGS: 112 18:17:17 -51.795293 0.0000 BFGS: 113 18:17:17 -51.795293 0.0000 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