element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP28_186_2a5b_2a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7982', '11.44529', '0.19641527', '0.41069594', '0.14287404', '0.35715154', '0.053589419', '0.62498232', '0.26784412', '0.83927007', '0.4820956', '1.9117289e-05', '0.57143908', '0.21431161', '0.78572466', '0.42858721'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.9641527e-01] [0.0000000e+00 0.0000000e+00 4.1069594e-01] [3.3333333e-01 6.6666667e-01 5.3589419e-02] [3.3333333e-01 6.6666667e-01 6.2498232e-01] [3.3333333e-01 6.6666667e-01 2.6784412e-01] [3.3333333e-01 6.6666667e-01 8.3927007e-01] [3.3333333e-01 6.6666667e-01 4.8209560e-01] [0.0000000e+00 0.0000000e+00 1.4287404e-01] [0.0000000e+00 0.0000000e+00 3.5715154e-01] [3.3333333e-01 6.6666667e-01 1.9117289e-05] [3.3333333e-01 6.6666667e-01 5.7143908e-01] [3.3333333e-01 6.6666667e-01 2.1431161e-01] [3.3333333e-01 6.6666667e-01 7.8572466e-01] [3.3333333e-01 6.6666667e-01 4.2858721e-01]] spacegroup = 186 cell = [[3.7982, 0, 0], [-1.8991, 3.2893376886541, 0], [0, 0, 43.4715]] ========================================= Step Time Energy fmax BFGS: 0 11:40:18 -86.193140 0.196559 BFGS: 1 11:40:18 -86.194761 0.192771 BFGS: 2 11:40:18 -86.217389 0.129520 BFGS: 3 11:40:18 -86.230885 0.111996 BFGS: 4 11:40:18 -86.237564 0.110584 BFGS: 5 11:40:18 -86.239054 0.077714 BFGS: 6 11:40:18 -86.239746 0.036370 BFGS: 7 11:40:18 -86.239920 0.019093 BFGS: 8 11:40:18 -86.239980 0.018046 BFGS: 9 11:40:18 -86.240027 0.015217 BFGS: 10 11:40:18 -86.240057 0.007889 BFGS: 11 11:40:18 -86.240066 0.003004 BFGS: 12 11:40:19 -86.240069 0.003552 BFGS: 13 11:40:19 -86.240070 0.003821 BFGS: 14 11:40:19 -86.240071 0.003809 BFGS: 15 11:40:19 -86.240073 0.003575 BFGS: 16 11:40:19 -86.240074 0.003170 BFGS: 17 11:40:19 -86.240077 0.002715 BFGS: 18 11:40:19 -86.240079 0.002952 BFGS: 19 11:40:19 -86.240081 0.002628 BFGS: 20 11:40:19 -86.240083 0.003060 BFGS: 21 11:40:19 -86.240085 0.004465 BFGS: 22 11:40:19 -86.240090 0.005888 BFGS: 23 11:40:19 -86.240099 0.006579 BFGS: 24 11:40:19 -86.240109 0.005194 BFGS: 25 11:40:19 -86.240114 0.002746 BFGS: 26 11:40:19 -86.240116 0.000811 BFGS: 27 11:40:19 -86.240116 0.000185 BFGS: 28 11:40:19 -86.240116 0.000111 BFGS: 29 11:40:19 -86.240116 0.000072 BFGS: 30 11:40:19 -86.240116 0.000088 BFGS: 31 11:40:19 -86.240116 0.000123 BFGS: 32 11:40:19 -86.240116 0.000153 BFGS: 33 11:40:19 -86.240116 0.000139 BFGS: 34 11:40:19 -86.240116 0.000086 BFGS: 35 11:40:19 -86.240116 0.000035 BFGS: 36 11:40:19 -86.240116 0.000020 BFGS: 37 11:40:19 -86.240116 0.000016 BFGS: 38 11:40:19 -86.240116 0.000010 BFGS: 39 11:40:19 -86.240116 0.000007 BFGS: 40 11:40:19 -86.240116 0.000005 BFGS: 41 11:40:19 -86.240116 0.000003 BFGS: 42 11:40:19 -86.240116 0.000001 BFGS: 43 11:40:19 -86.240116 0.000001 BFGS: 44 11:40:19 -86.240116 0.000001 BFGS: 45 11:40:19 -86.240116 0.000001 BFGS: 46 11:40:19 -86.240116 0.000001 BFGS: 47 11:40:19 -86.240116 0.000001 BFGS: 48 11:40:19 -86.240116 0.000001 BFGS: 49 11:40:19 -86.240116 0.000000 BFGS: 50 11:40:19 -86.240116 0.000000 BFGS: 51 11:40:19 -86.240116 0.000000 BFGS: 52 11:40:19 -86.240116 0.000000 BFGS: 53 11:40:19 -86.240116 0.000000 BFGS: 54 11:40:19 -86.240116 0.000000 BFGS: 55 11:40:19 -86.240116 0.000000 BFGS: 56 11:40:19 -86.240116 0.000000 BFGS: 57 11:40:19 -86.240116 0.000000 BFGS: 58 11:40:19 -86.240116 0.000000 BFGS: 59 11:40:19 -86.240116 0.000000 BFGS: 60 11:40:19 -86.240116 0.000000 BFGS: 61 11:40:19 -86.240116 0.000000 BFGS: 62 11:40:20 -86.240116 0.000000 BFGS: 63 11:40:20 -86.240116 0.000000 BFGS: 64 11:40:20 -86.240116 0.000000 BFGS: 65 11:40:20 -86.240116 0.000000 BFGS: 66 11:40:20 -86.240116 0.000000 BFGS: 67 11:40:20 -86.240116 0.000000 BFGS: 68 11:40:20 -86.240116 0.000000 Minimization converged after 68 steps. Maximum force component: 9.130986091995287e-09 eV/Angstrom Maximum stress component: 3.292738806828071e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.81143045e-35 0.00000000e+00 1.96428571e-01] [0.00000000e+00 1.48730872e-35 6.96428571e-01] [1.88506143e-36 2.11385582e-37 4.10714285e-01] [0.00000000e+00 8.11003093e-37 9.10714285e-01] [3.33333333e-01 6.66666667e-01 5.35714283e-02] [6.66666667e-01 3.33333333e-01 5.53571428e-01] [3.33333333e-01 6.66666667e-01 6.25000000e-01] [6.66666667e-01 3.33333333e-01 1.25000000e-01] [3.33333333e-01 6.66666667e-01 2.67857143e-01] [6.66666667e-01 3.33333333e-01 7.67857143e-01] [3.33333333e-01 6.66666667e-01 8.39285714e-01] [6.66666667e-01 3.33333333e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 4.82142857e-01] [6.66666667e-01 3.33333333e-01 9.82142857e-01] [0.00000000e+00 0.00000000e+00 1.42857143e-01] [0.00000000e+00 0.00000000e+00 6.42857143e-01] [0.00000000e+00 2.12008018e-36 3.57142857e-01] [1.68239362e-36 4.23732507e-37 8.57142857e-01] [3.33333333e-01 6.66666667e-01 1.00000000e+00] [6.66666667e-01 3.33333333e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 5.71428571e-01] [6.66666667e-01 3.33333333e-01 7.14285712e-02] [3.33333333e-01 6.66666667e-01 2.14285714e-01] [6.66666667e-01 3.33333333e-01 7.14285714e-01] [3.33333333e-01 6.66666667e-01 7.85714285e-01] [6.66666667e-01 3.33333333e-01 2.85714285e-01] [3.33333333e-01 6.66666667e-01 4.28571428e-01] [6.66666667e-01 3.33333333e-01 9.28571428e-01]] cellpar = Cell([[3.822618442307109, -6.53349062784477e-19, -1.949527816647587e-33], [-1.9113092211535545, 3.3104846800128565, -3.899425422477726e-33], [-2.2291953726298407e-32, -6.43529919274961e-32, 43.696168440342674]]) forces = [[ 5.02585707e-31 -4.35251990e-31 -4.36889174e-09] [-1.13081784e-30 2.17625995e-31 -4.36889174e-09] [ 2.51292854e-31 -7.10196159e-42 4.82228563e-09] [-2.46012801e-42 -7.10196155e-42 4.82228563e-09] [-1.00517141e-30 5.51093297e-43 -3.74196402e-10] [ 7.53878561e-31 -1.30575597e-30 -3.74196402e-10] [-2.51292854e-31 2.23397358e-42 -1.51688494e-09] [ 1.25646427e-31 -2.17625995e-31 -1.51688494e-09] [-2.26163568e-30 4.35251990e-31 9.13098609e-09] [ 1.50775712e-30 -8.70503980e-31 9.13098609e-09] [-2.51292854e-31 -4.35251990e-31 -6.21089683e-09] [-5.02585707e-31 9.14702161e-42 -6.21089683e-09] [ 2.51292854e-31 -4.35251990e-31 4.01292182e-09] [-1.00517141e-30 -5.90998084e-42 4.01292182e-09] [-1.25646427e-31 2.17625995e-31 5.45228781e-09] [ 5.02585707e-31 -8.02978955e-42 5.45228781e-09] [ 5.02585707e-31 9.42886705e-42 -6.40227213e-09] [ 2.51292854e-31 4.35251990e-31 -6.40227213e-09] [ 1.00517141e-30 -8.14192222e-42 5.52842668e-09] [-2.51292854e-31 4.35251990e-31 5.52842668e-09] [ 1.00517141e-30 9.91772215e-42 -6.73420850e-09] [-1.25646427e-31 2.17625995e-31 -6.73420850e-09] [ 2.51292854e-31 5.09980519e-42 -3.46280634e-09] [-5.02585707e-31 5.09980532e-42 -3.46280634e-09] [ 8.79524988e-31 2.17625995e-31 1.62238223e-09] [-2.51292854e-31 4.35251990e-31 1.62238223e-09] [-2.51292854e-31 2.20783053e-42 -1.49913361e-09] [ 7.64795135e-43 2.20783049e-42 -1.49913361e-09]] stress = [-2.48755116e-11 -2.48755116e-11 -3.29273881e-11 -1.98822111e-34 -3.44368491e-34 2.45427104e-27] energy per atom = -3.080004130545874 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0