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 17:10:56 -31.321382 0.455097 BFGS: 1 17:10:56 -31.331035 0.448193 BFGS: 2 17:10:56 -31.399713 0.392755 BFGS: 3 17:10:56 -31.458627 0.334083 BFGS: 4 17:10:56 -31.507906 0.285504 BFGS: 5 17:10:56 -31.547855 0.244975 BFGS: 6 17:10:56 -31.578893 0.204741 BFGS: 7 17:10:56 -31.600828 0.163806 BFGS: 8 17:10:56 -31.614052 0.122432 BFGS: 9 17:10:56 -31.620737 0.081330 BFGS: 10 17:10:56 -31.622589 0.073808 BFGS: 11 17:10:56 -31.624867 0.061333 BFGS: 12 17:10:56 -31.627785 0.070642 BFGS: 13 17:10:56 -31.629365 0.063699 BFGS: 14 17:10:56 -31.629981 0.054177 BFGS: 15 17:10:56 -31.630485 0.061730 BFGS: 16 17:10:56 -31.631659 0.073574 BFGS: 17 17:10:56 -31.634070 0.088555 BFGS: 18 17:10:56 -31.637532 0.096816 BFGS: 19 17:10:56 -31.641374 0.090191 BFGS: 20 17:10:56 -31.644285 0.079217 BFGS: 21 17:10:56 -31.646027 0.071909 BFGS: 22 17:10:56 -31.647059 0.066814 BFGS: 23 17:10:56 -31.647898 0.065315 BFGS: 24 17:10:56 -31.648829 0.067169 BFGS: 25 17:10:56 -31.649859 0.071168 BFGS: 26 17:10:56 -31.650934 0.076010 BFGS: 27 17:10:56 -31.652027 0.080692 BFGS: 28 17:10:56 -31.653243 0.085320 BFGS: 29 17:10:56 -31.654731 0.090143 BFGS: 30 17:10:56 -31.656597 0.095266 BFGS: 31 17:10:56 -31.658901 0.100546 BFGS: 32 17:10:56 -31.661629 0.105888 BFGS: 33 17:10:56 -31.664763 0.111267 BFGS: 34 17:10:56 -31.668286 0.116641 BFGS: 35 17:10:56 -31.672170 0.124553 BFGS: 36 17:10:56 -31.676401 0.132466 BFGS: 37 17:10:56 -31.680877 0.139769 BFGS: 38 17:10:56 -31.685420 0.146471 BFGS: 39 17:10:56 -31.689895 0.152580 BFGS: 40 17:10:56 -31.694223 0.157984 BFGS: 41 17:10:56 -31.698368 0.162331 BFGS: 42 17:10:56 -31.702320 0.164635 BFGS: 43 17:10:56 -31.706116 0.164416 BFGS: 44 17:10:56 -31.709978 0.162846 BFGS: 45 17:10:56 -31.714337 0.159425 BFGS: 46 17:10:56 -31.719763 0.154325 BFGS: 47 17:10:56 -31.726854 0.148114 BFGS: 48 17:10:56 -31.735941 0.141604 BFGS: 49 17:10:57 -31.747065 0.134554 BFGS: 50 17:10:57 -31.760053 0.125420 BFGS: 51 17:10:57 -31.774400 0.114627 BFGS: 52 17:10:57 -31.790170 0.101452 BFGS: 53 17:10:57 -31.807227 0.083523 BFGS: 54 17:10:57 -31.825325 0.069304 BFGS: 55 17:10:57 -31.843243 0.088097 BFGS: 56 17:10:57 -31.850606 0.083842 BFGS: 57 17:10:57 -31.852791 0.081363 BFGS: 58 17:10:57 -31.855550 0.073976 BFGS: 59 17:10:57 -31.857071 0.059570 BFGS: 60 17:10:57 -31.857625 0.048486 BFGS: 61 17:10:57 -31.858146 0.043135 BFGS: 62 17:10:57 -31.860674 0.027565 BFGS: 63 17:10:57 -31.864126 0.036127 BFGS: 64 17:10:57 -31.869064 0.039838 BFGS: 65 17:10:57 -31.872643 0.030696 BFGS: 66 17:10:57 -31.873519 0.022189 BFGS: 67 17:10:57 -31.873804 0.012128 BFGS: 68 17:10:57 -31.873969 0.002940 BFGS: 69 17:10:57 -31.873987 0.002242 BFGS: 70 17:10:57 -31.873995 0.000759 BFGS: 71 17:10:57 -31.873996 0.000159 BFGS: 72 17:10:57 -31.873996 0.000029 BFGS: 73 17:10:57 -31.873996 0.000006 BFGS: 74 17:10:57 -31.873996 0.000002 BFGS: 75 17:10:57 -31.873996 0.000000 BFGS: 76 17:10:57 -31.873996 0.000000 BFGS: 77 17:10:57 -31.873996 0.000000 Minimization converged after 77 steps. Maximum force component: 4.809034095711493e-09 eV/Angstrom Maximum stress component: 2.973936019470076e-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 = [[5.90715995e-33 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 2.43618711e-33 7.50000000e-01] [1.68160655e-01 1.68160655e-01 0.00000000e+00] [8.31839345e-01 8.31839345e-01 3.48330499e-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 0.00000000e+00] [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([[8.85417022208543, -5.1715711334952685e-36, -3.2795900645422543e-31], [-4.4761970846639297e-36, 8.85417022208542, -2.7383759618464165e-17], [1.831886118002199e-31, -2.7324453968451318e-17, 8.846448761905325]]) forces = [[ 5.64493493e-64 -8.41999746e-50 2.72602249e-32] [-1.12898699e-63 1.68399949e-49 -5.45204498e-32] [-2.25797397e-63 3.36799898e-49 -1.09040900e-31] [ 2.25797397e-63 -3.36799898e-49 1.09040900e-31] [ 4.80903410e-09 4.80903410e-09 -1.48731400e-26] [-4.80903410e-09 -4.80903410e-09 1.48731195e-26] [-4.80903410e-09 4.80903410e-09 -1.48731809e-26] [ 4.80903410e-09 -4.80903410e-09 1.48731536e-26] [-1.24942386e-10 1.24942386e-10 -3.86415912e-28] [ 1.24942386e-10 -1.24942386e-10 3.86415912e-28] [-1.24942386e-10 -1.24942386e-10 3.86415912e-28] [ 1.24942386e-10 1.24942386e-10 -3.86415912e-28] [-3.04117949e-09 -3.04117949e-09 -2.75422919e-09] [ 3.04117949e-09 3.04117949e-09 -2.75422919e-09] [ 3.04117949e-09 -3.04117949e-09 -2.75422919e-09] [-3.04117949e-09 3.04117949e-09 -2.75422919e-09] [ 3.04117949e-09 -3.04117949e-09 2.75422919e-09] [-3.04117949e-09 3.04117949e-09 2.75422919e-09] [-3.04117949e-09 -3.04117949e-09 2.75422919e-09] [ 3.04117949e-09 3.04117949e-09 2.75422919e-09]] stress = [-5.65817407e-12 -5.65817407e-12 2.97393602e-11 6.48646952e-27 7.44935814e-35 1.42335677e-50] energy per atom = -1.4998926782085287 =============================================== 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.