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_001 ==== 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 15:29:43 -10.427038 1.812945 BFGS: 1 15:29:43 -10.566459 1.819862 BFGS: 2 15:29:44 -10.836193 1.829392 BFGS: 3 15:29:44 -11.106040 1.834205 BFGS: 4 15:29:45 -11.375161 1.833558 BFGS: 5 15:29:45 -11.642534 1.827449 BFGS: 6 15:29:46 -11.907030 1.814783 BFGS: 7 15:29:46 -12.167326 1.794017 BFGS: 8 15:29:47 -12.421891 1.763512 BFGS: 9 15:29:47 -12.668972 1.721527 BFGS: 10 15:29:48 -12.906579 1.666204 BFGS: 11 15:29:48 -13.132472 1.595671 BFGS: 12 15:29:49 -13.344219 1.508733 BFGS: 13 15:29:49 -13.539188 1.403202 BFGS: 14 15:29:50 -13.714457 1.276549 BFGS: 15 15:29:50 -13.866807 1.125965 BFGS: 16 15:29:51 -13.992769 0.949124 BFGS: 17 15:29:51 -14.088947 0.744840 BFGS: 18 15:29:52 -14.152292 0.511895 BFGS: 19 15:29:52 -14.181140 0.449206 BFGS: 20 15:29:53 -14.186039 0.544808 BFGS: 21 15:29:53 -14.195387 0.644687 BFGS: 22 15:29:54 -14.220561 0.800405 BFGS: 23 15:29:54 -14.251431 0.902176 BFGS: 24 15:29:55 -14.281002 0.943859 BFGS: 25 15:29:55 -14.310224 0.947946 BFGS: 26 15:29:56 -14.339088 0.924142 BFGS: 27 15:29:56 -14.367329 0.877657 BFGS: 28 15:29:57 -14.394581 0.811861 BFGS: 29 15:29:57 -14.420399 0.729365 BFGS: 30 15:29:58 -14.444251 0.632455 BFGS: 31 15:29:58 -14.465520 0.523254 BFGS: 32 15:29:59 -14.483509 0.403884 BFGS: 33 15:29:59 -14.497491 0.277187 BFGS: 34 15:29:59 -14.506706 0.144888 BFGS: 35 15:30:00 -14.510282 0.017674 BFGS: 36 15:30:00 -14.510328 0.005462 BFGS: 37 15:30:01 -14.510335 0.000636 BFGS: 38 15:30:01 -14.510335 0.000115 BFGS: 39 15:30:02 -14.510335 0.000005 BFGS: 40 15:30:02 -14.510335 0.000000 BFGS: 41 15:30:03 -14.510335 0.000000 Minimization converged after 41 steps. Maximum force component: 7.050906083970439e-31 eV/Angstrom Maximum stress component: 8.219833037820458e-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] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.17138764e-33 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 6.89518352e-33 7.50000000e-01] [0.00000000e+00 6.89518352e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.61898213e-34]] cellpar = Cell([[3.575235265343826, 5.460924701479494e-36, -3.1220253057792514e-32], [3.964076946586729e-36, 3.575235265343825, -9.642142572053597e-17], [-2.885994312764964e-32, -1.7164927634620471e-16, 7.150468263598401]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.11452527e-64 4.23148136e-48 -1.76272652e-31] [ 2.84581011e-63 1.69259254e-47 -7.05090608e-31] [-1.77863132e-64 -1.05787034e-48 4.40681630e-32] [-1.77863132e-64 -1.05787034e-48 4.40681630e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.33599837e-11 3.33599837e-11 -8.21983304e-11 5.29032240e-26 -2.41074543e-34 1.60587871e-49] energy per atom = -1.8137918465891991 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0