element(s): ['Ca', 'Cd'] AFLOW prototype label: A3B2_tP20_136_dfg_j Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8551', '0.90512812', '0.19891606', '0.35438573', '0.3753618', '0.30367902'] model name: EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Cd'] representative atom coordinates = [[0. 0.5 0.25 ] [0.19891606 0.19891606 0. ] [0.35438573 0.64561427 0. ] [0.3753618 0.3753618 0.30367902]] spacegroup = 136 cell = [[8.8551, 0, 0], [0, 8.8551, 0], [0, 0, 8.015]] ========================================= Step Time Energy fmax BFGS: 0 16:59:50 -31.321382 0.4551 BFGS: 1 16:59:50 -31.331035 0.4482 BFGS: 2 16:59:50 -31.399713 0.3928 BFGS: 3 16:59:50 -31.458627 0.3341 BFGS: 4 16:59:50 -31.507906 0.2855 BFGS: 5 16:59:50 -31.547855 0.2450 BFGS: 6 16:59:50 -31.578893 0.2047 BFGS: 7 16:59:50 -31.600828 0.1638 BFGS: 8 16:59:50 -31.614052 0.1224 BFGS: 9 16:59:50 -31.620737 0.0813 BFGS: 10 16:59:50 -31.622589 0.0738 BFGS: 11 16:59:50 -31.624867 0.0613 BFGS: 12 16:59:50 -31.627785 0.0706 BFGS: 13 16:59:51 -31.629365 0.0637 BFGS: 14 16:59:51 -31.629981 0.0542 BFGS: 15 16:59:51 -31.630485 0.0617 BFGS: 16 16:59:51 -31.631659 0.0736 BFGS: 17 16:59:51 -31.634070 0.0886 BFGS: 18 16:59:51 -31.637532 0.0968 BFGS: 19 16:59:51 -31.641374 0.0902 BFGS: 20 16:59:51 -31.644285 0.0792 BFGS: 21 16:59:51 -31.646027 0.0719 BFGS: 22 16:59:51 -31.647059 0.0668 BFGS: 23 16:59:51 -31.647898 0.0653 BFGS: 24 16:59:51 -31.648829 0.0672 BFGS: 25 16:59:51 -31.649859 0.0712 BFGS: 26 16:59:51 -31.650934 0.0760 BFGS: 27 16:59:51 -31.652027 0.0807 BFGS: 28 16:59:51 -31.653243 0.0853 BFGS: 29 16:59:51 -31.654731 0.0901 BFGS: 30 16:59:51 -31.656597 0.0953 BFGS: 31 16:59:51 -31.658901 0.1005 BFGS: 32 16:59:51 -31.661629 0.1059 BFGS: 33 16:59:51 -31.664763 0.1113 BFGS: 34 16:59:52 -31.668286 0.1166 BFGS: 35 16:59:52 -31.672170 0.1246 BFGS: 36 16:59:52 -31.676401 0.1325 BFGS: 37 16:59:52 -31.680877 0.1398 BFGS: 38 16:59:52 -31.685420 0.1465 BFGS: 39 16:59:52 -31.689895 0.1526 BFGS: 40 16:59:52 -31.694223 0.1580 BFGS: 41 16:59:52 -31.698368 0.1623 BFGS: 42 16:59:52 -31.702320 0.1646 BFGS: 43 16:59:52 -31.706116 0.1644 BFGS: 44 16:59:52 -31.709978 0.1628 BFGS: 45 16:59:52 -31.714337 0.1594 BFGS: 46 16:59:52 -31.719763 0.1543 BFGS: 47 16:59:52 -31.726854 0.1481 BFGS: 48 16:59:52 -31.735941 0.1416 BFGS: 49 16:59:52 -31.747065 0.1346 BFGS: 50 16:59:52 -31.760053 0.1254 BFGS: 51 16:59:52 -31.774400 0.1146 BFGS: 52 16:59:53 -31.790170 0.1015 BFGS: 53 16:59:53 -31.807227 0.0835 BFGS: 54 16:59:53 -31.825325 0.0693 BFGS: 55 16:59:53 -31.843243 0.0881 BFGS: 56 16:59:53 -31.850606 0.0838 BFGS: 57 16:59:53 -31.852791 0.0814 BFGS: 58 16:59:53 -31.855550 0.0740 BFGS: 59 16:59:53 -31.857071 0.0596 BFGS: 60 16:59:53 -31.857625 0.0485 BFGS: 61 16:59:54 -31.858146 0.0431 BFGS: 62 16:59:54 -31.860674 0.0276 BFGS: 63 16:59:54 -31.864126 0.0361 BFGS: 64 16:59:54 -31.869064 0.0398 BFGS: 65 16:59:54 -31.872643 0.0307 BFGS: 66 16:59:54 -31.873519 0.0222 BFGS: 67 16:59:54 -31.873804 0.0121 BFGS: 68 16:59:54 -31.873969 0.0029 BFGS: 69 16:59:54 -31.873987 0.0022 BFGS: 70 16:59:55 -31.873995 0.0008 BFGS: 71 16:59:55 -31.873996 0.0002 BFGS: 72 16:59:55 -31.873996 0.0000 BFGS: 73 16:59:55 -31.873996 0.0000 BFGS: 74 16:59:55 -31.873996 0.0000 BFGS: 75 16:59:55 -31.873996 0.0000 BFGS: 76 16:59:55 -31.873996 0.0000 BFGS: 77 16:59:55 -31.873996 0.0000 Minimization converged after 77 steps. Maximum force component: 4.80903344594913e-09 eV/Angstrom Maximum stress component: 2.9739247496187086e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[5.43538596e-33 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.17459021e-33 2.50000000e-01] [5.00000000e-01 5.22040095e-34 7.50000000e-01] [1.68160655e-01 1.68160655e-01 0.00000000e+00] [8.31839345e-01 8.31839345e-01 3.13497449e-33] [3.31839345e-01 6.68160655e-01 5.00000000e-01] [6.68160655e-01 3.31839345e-01 5.00000000e-01] [3.31839345e-01 6.68160655e-01 0.00000000e+00] [6.68160655e-01 3.31839345e-01 1.25398980e-32] [8.31839345e-01 8.31839345e-01 5.00000000e-01] [1.68160655e-01 1.68160655e-01 5.00000000e-01] [3.72548716e-01 3.72548716e-01 2.50000000e-01] [6.27451284e-01 6.27451284e-01 2.50000000e-01] [1.27451284e-01 8.72548716e-01 7.50000000e-01] [8.72548716e-01 1.27451284e-01 7.50000000e-01] [1.27451284e-01 8.72548716e-01 2.50000000e-01] [8.72548716e-01 1.27451284e-01 2.50000000e-01] [3.72548716e-01 3.72548716e-01 7.50000000e-01] [6.27451284e-01 6.27451284e-01 7.50000000e-01]] cellpar = Cell([[8.854170222085427, 4.2742483886858516e-36, 1.0132051153365077e-31], [2.9325868668268815e-36, 8.854170222085427, -9.729432082213487e-18], [-1.1791511479309538e-31, -9.99401813129452e-18, 8.84644876190532]]) forces = [[-7.26708002e-64 -6.15928921e-50 5.45204498e-32] [ 7.26708002e-64 6.15928921e-50 -5.45204498e-32] [ 1.80734620e-68 5.45680370e-32 -5.99622547e-50] [-1.80734620e-68 -5.45680370e-32 5.99622547e-50] [ 4.80903345e-09 4.80903345e-09 -5.28442114e-27] [-4.80903345e-09 -4.80903345e-09 5.28442114e-27] [-4.80903345e-09 4.80903345e-09 -5.28442114e-27] [ 4.80903345e-09 -4.80903345e-09 5.28437855e-27] [-1.24940472e-10 1.24940472e-10 -1.37345741e-28] [ 1.24940472e-10 -1.24940472e-10 1.37291220e-28] [-1.24940472e-10 -1.24940472e-10 1.37325296e-28] [ 1.24940472e-10 1.24940472e-10 -1.37291220e-28] [-3.04117787e-09 -3.04117787e-09 -2.75422961e-09] [ 3.04117787e-09 3.04117787e-09 -2.75422961e-09] [ 3.04117787e-09 -3.04117787e-09 -2.75422961e-09] [-3.04117787e-09 3.04117787e-09 -2.75422961e-09] [ 3.04117787e-09 -3.04117787e-09 2.75422961e-09] [-3.04117787e-09 3.04117787e-09 2.75422961e-09] [-3.04117787e-09 -3.04117787e-09 2.75422961e-09] [ 3.04117787e-09 3.04117787e-09 2.75422961e-09]] stress = [-5.65815294e-12 -5.65815294e-12 2.97392475e-11 -6.70128540e-27 7.37640756e-35 -1.86049830e-50] energy per atom = -1.4998926782085271 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B2_tP20_136_dfg_j, while relaxed is A3B2_tP10_127_ah_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.