element(s): ['Cr', 'Fe'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2585', '1.7126923'] model name: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 16:24:41 -10.427038 1.812945 BFGS: 1 16:24:43 -10.566459 1.819862 BFGS: 2 16:24:44 -10.836193 1.829392 BFGS: 3 16:24:46 -11.106040 1.834205 BFGS: 4 16:24:48 -11.375161 1.833558 BFGS: 5 16:24:49 -11.642534 1.827449 BFGS: 6 16:24:51 -11.907030 1.814783 BFGS: 7 16:24:52 -12.167326 1.794017 BFGS: 8 16:24:54 -12.421891 1.763512 BFGS: 9 16:24:56 -12.668972 1.721527 BFGS: 10 16:24:57 -12.906579 1.666204 BFGS: 11 16:24:59 -13.132472 1.595671 BFGS: 12 16:25:01 -13.344219 1.508733 BFGS: 13 16:25:02 -13.539188 1.403202 BFGS: 14 16:25:04 -13.714457 1.276549 BFGS: 15 16:25:06 -13.866807 1.125965 BFGS: 16 16:25:08 -13.992769 0.949124 BFGS: 17 16:25:11 -14.088947 0.744840 BFGS: 18 16:25:13 -14.152292 0.511895 BFGS: 19 16:25:15 -14.181140 0.449206 BFGS: 20 16:25:17 -14.186039 0.544808 BFGS: 21 16:25:19 -14.195387 0.644687 BFGS: 22 16:25:21 -14.220561 0.800405 BFGS: 23 16:25:23 -14.251431 0.902176 BFGS: 24 16:25:25 -14.281002 0.943859 BFGS: 25 16:25:27 -14.310224 0.947946 BFGS: 26 16:25:29 -14.339088 0.924142 BFGS: 27 16:25:30 -14.367329 0.877657 BFGS: 28 16:25:31 -14.394581 0.811861 BFGS: 29 16:25:33 -14.420399 0.729365 BFGS: 30 16:25:34 -14.444251 0.632455 BFGS: 31 16:25:36 -14.465520 0.523254 BFGS: 32 16:25:38 -14.483509 0.403884 BFGS: 33 16:25:39 -14.497491 0.277187 BFGS: 34 16:25:40 -14.506706 0.144888 BFGS: 35 16:25:42 -14.510282 0.017674 BFGS: 36 16:25:43 -14.510328 0.005462 BFGS: 37 16:25:45 -14.510335 0.000636 BFGS: 38 16:25:46 -14.510335 0.000115 BFGS: 39 16:25:48 -14.510335 0.000005 BFGS: 40 16:25:50 -14.510335 0.000000 BFGS: 41 16:25:52 -14.510335 0.000000 Minimization converged after 41 steps. Maximum force component: 3.9661346722333695e-31 eV/Angstrom Maximum stress component: 8.21993366752836e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.67432892e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.74139363e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.30949107e-34]] cellpar = Cell([[3.575235265343828, 4.916053398537421e-36, -2.897864096641831e-32], [3.055975279935539e-36, 3.5752352653438235, 6.324160704886405e-18], [6.095156241524989e-33, 1.0900193679382872e-17, 7.1504682635983965]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.38078705e-64 -6.04598671e-49 -3.96613467e-31] [ 3.75643005e-65 6.71776301e-50 4.40681630e-32] [-7.51286011e-65 -1.34355260e-49 -8.81363260e-32] [ 9.39107514e-65 1.67944075e-49 1.10170408e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.33595468e-11 3.33595468e-11 -8.21993367e-11 -9.12595627e-26 -3.08707276e-43 -3.42726030e-58] energy per atom = -1.8137918465891987 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0