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 03:03:29 -10.427038 1.8129 BFGS: 1 03:03:30 -10.566459 1.8199 BFGS: 2 03:03:30 -10.836193 1.8294 BFGS: 3 03:03:30 -11.106040 1.8342 BFGS: 4 03:03:30 -11.375161 1.8336 BFGS: 5 03:03:31 -11.642534 1.8274 BFGS: 6 03:03:31 -11.907030 1.8148 BFGS: 7 03:03:31 -12.167326 1.7940 BFGS: 8 03:03:31 -12.421891 1.7635 BFGS: 9 03:03:32 -12.668972 1.7215 BFGS: 10 03:03:32 -12.906579 1.6662 BFGS: 11 03:03:32 -13.132472 1.5957 BFGS: 12 03:03:32 -13.344219 1.5087 BFGS: 13 03:03:32 -13.539188 1.4032 BFGS: 14 03:03:33 -13.714457 1.2765 BFGS: 15 03:03:33 -13.866807 1.1260 BFGS: 16 03:03:33 -13.992769 0.9491 BFGS: 17 03:03:33 -14.088947 0.7448 BFGS: 18 03:03:34 -14.152292 0.5119 BFGS: 19 03:03:34 -14.181140 0.4492 BFGS: 20 03:03:34 -14.186039 0.5448 BFGS: 21 03:03:34 -14.195387 0.6447 BFGS: 22 03:03:35 -14.220561 0.8004 BFGS: 23 03:03:35 -14.251431 0.9022 BFGS: 24 03:03:35 -14.281002 0.9439 BFGS: 25 03:03:35 -14.310224 0.9479 BFGS: 26 03:03:36 -14.339088 0.9241 BFGS: 27 03:03:36 -14.367329 0.8777 BFGS: 28 03:03:36 -14.394581 0.8119 BFGS: 29 03:03:36 -14.420399 0.7294 BFGS: 30 03:03:36 -14.444251 0.6325 BFGS: 31 03:03:37 -14.465520 0.5233 BFGS: 32 03:03:37 -14.483509 0.4039 BFGS: 33 03:03:37 -14.497491 0.2772 BFGS: 34 03:03:37 -14.506706 0.1449 BFGS: 35 03:03:38 -14.510282 0.0177 BFGS: 36 03:03:38 -14.510328 0.0055 BFGS: 37 03:03:38 -14.510335 0.0006 BFGS: 38 03:03:38 -14.510335 0.0001 BFGS: 39 03:03:39 -14.510335 0.0000 BFGS: 40 03:03:39 -14.510335 0.0000 BFGS: 41 03:03:39 -14.510335 0.0000 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