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 12:47:58 -86.193140 0.196559 BFGS: 1 12:47:58 -86.194761 0.192771 BFGS: 2 12:47:59 -86.217389 0.129520 BFGS: 3 12:47:59 -86.230885 0.111996 BFGS: 4 12:47:59 -86.237564 0.110584 BFGS: 5 12:47:59 -86.239054 0.077714 BFGS: 6 12:47:59 -86.239746 0.036370 BFGS: 7 12:47:59 -86.239920 0.019093 BFGS: 8 12:47:59 -86.239980 0.018046 BFGS: 9 12:47:59 -86.240027 0.015217 BFGS: 10 12:47:59 -86.240057 0.007889 BFGS: 11 12:47:59 -86.240066 0.003004 BFGS: 12 12:47:59 -86.240069 0.003552 BFGS: 13 12:47:59 -86.240070 0.003821 BFGS: 14 12:47:59 -86.240071 0.003809 BFGS: 15 12:47:59 -86.240073 0.003575 BFGS: 16 12:48:00 -86.240074 0.003170 BFGS: 17 12:48:00 -86.240077 0.002715 BFGS: 18 12:48:00 -86.240079 0.002952 BFGS: 19 12:48:00 -86.240081 0.002628 BFGS: 20 12:48:00 -86.240083 0.003060 BFGS: 21 12:48:00 -86.240085 0.004465 BFGS: 22 12:48:00 -86.240090 0.005888 BFGS: 23 12:48:00 -86.240099 0.006579 BFGS: 24 12:48:00 -86.240109 0.005194 BFGS: 25 12:48:00 -86.240114 0.002746 BFGS: 26 12:48:01 -86.240116 0.000811 BFGS: 27 12:48:01 -86.240116 0.000185 BFGS: 28 12:48:01 -86.240116 0.000111 BFGS: 29 12:48:01 -86.240116 0.000072 BFGS: 30 12:48:02 -86.240116 0.000088 BFGS: 31 12:48:02 -86.240116 0.000123 BFGS: 32 12:48:02 -86.240116 0.000153 BFGS: 33 12:48:02 -86.240116 0.000139 BFGS: 34 12:48:02 -86.240116 0.000086 BFGS: 35 12:48:02 -86.240116 0.000035 BFGS: 36 12:48:02 -86.240116 0.000020 BFGS: 37 12:48:02 -86.240116 0.000016 BFGS: 38 12:48:02 -86.240116 0.000010 BFGS: 39 12:48:02 -86.240116 0.000007 BFGS: 40 12:48:02 -86.240116 0.000005 BFGS: 41 12:48:02 -86.240116 0.000003 BFGS: 42 12:48:02 -86.240116 0.000001 BFGS: 43 12:48:02 -86.240116 0.000001 BFGS: 44 12:48:02 -86.240116 0.000001 BFGS: 45 12:48:02 -86.240116 0.000001 BFGS: 46 12:48:02 -86.240116 0.000001 BFGS: 47 12:48:03 -86.240116 0.000001 BFGS: 48 12:48:03 -86.240116 0.000001 BFGS: 49 12:48:03 -86.240116 0.000000 BFGS: 50 12:48:03 -86.240116 0.000000 BFGS: 51 12:48:03 -86.240116 0.000000 BFGS: 52 12:48:03 -86.240116 0.000000 BFGS: 53 12:48:03 -86.240116 0.000000 BFGS: 54 12:48:03 -86.240116 0.000000 BFGS: 55 12:48:03 -86.240116 0.000000 BFGS: 56 12:48:03 -86.240116 0.000000 BFGS: 57 12:48:03 -86.240116 0.000000 BFGS: 58 12:48:03 -86.240116 0.000000 BFGS: 59 12:48:03 -86.240116 0.000000 BFGS: 60 12:48:03 -86.240116 0.000000 BFGS: 61 12:48:03 -86.240116 0.000000 BFGS: 62 12:48:03 -86.240116 0.000000 BFGS: 63 12:48:03 -86.240116 0.000000 BFGS: 64 12:48:03 -86.240116 0.000000 BFGS: 65 12:48:03 -86.240116 0.000000 BFGS: 66 12:48:03 -86.240116 0.000000 BFGS: 67 12:48:03 -86.240116 0.000000 BFGS: 68 12:48:04 -86.240116 0.000000 Minimization converged after 68 steps. Maximum force component: 9.131010675633209e-09 eV/Angstrom Maximum stress component: 3.292685078855987e-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 = [[9.34058831e-36 0.00000000e+00 1.96428571e-01] [0.00000000e+00 0.00000000e+00 6.96428571e-01] [3.58038475e-36 2.33507342e-36 4.10714285e-01] [3.56183900e-36 2.20559135e-36 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] [1.05664660e-36 0.00000000e+00 1.42857143e-01] [0.00000000e+00 9.60604403e-37 6.42857143e-01] [0.00000000e+00 6.32727914e-37 3.57142857e-01] [2.28314080e-36 0.00000000e+00 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([[3.822618442307108, 1.3477006316458758e-19, 1.5084053267866944e-32], [-1.911309221153554, 3.310484680012856, 3.016810800799412e-32], [1.7246790221767358e-31, 4.978714698117455e-31, 43.696168440342674]]) forces = [[-1.57058034e-30 9.79316978e-31 -4.36893688e-09] [ 7.53878561e-31 -4.35251990e-31 -4.36893688e-09] [-3.76939281e-31 6.52877985e-31 4.82223933e-09] [ 6.28232134e-31 -2.17625995e-31 4.82223933e-09] [-1.00517141e-30 -4.26336708e-42 -3.74178509e-10] [ 1.25646427e-31 -2.17625995e-31 -3.74178509e-10] [ 1.50775712e-30 -8.70503980e-31 -1.51694022e-09] [-1.13081784e-30 1.08812998e-30 -1.51694022e-09] [-2.76422139e-30 1.30575597e-30 9.13101068e-09] [ 1.63340355e-30 -1.08812998e-30 9.13101068e-09] [ 9.42348201e-32 -1.63219496e-31 -6.21100714e-09] [-6.28232134e-31 2.17625995e-31 -6.21100714e-09] [-1.25646427e-31 2.17625995e-31 4.01293282e-09] [ 1.00517141e-30 4.57231110e-41 4.01293282e-09] [-1.38211070e-30 6.52877985e-31 5.45234251e-09] [ 6.91055348e-31 -3.26438993e-31 5.45234251e-09] [ 8.79524988e-31 -6.52877985e-31 -6.40212740e-09] [-8.40260480e-31 5.84869862e-31 -6.40212740e-09] [ 1.38211070e-30 -6.52877985e-31 5.52841583e-09] [-2.76422139e-30 1.30575597e-30 5.52841583e-09] [ 2.51292854e-31 -4.35251990e-31 -6.73419842e-09] [-8.79524988e-31 -2.17625995e-31 -6.73419842e-09] [-1.25646427e-31 2.17625995e-31 -3.46282848e-09] [-1.36677147e-41 -3.94552558e-41 -3.46282848e-09] [-1.88469640e-31 3.26438993e-31 1.62246857e-09] [ 1.00517141e-30 1.84863076e-41 1.62246857e-09] [-1.13081784e-30 2.17625995e-31 -1.49919299e-09] [ 1.06799463e-30 -9.79316978e-31 -1.49919299e-09]] stress = [-2.48761846e-11 -2.48761846e-11 -3.29268508e-11 -4.25960948e-35 -7.37902540e-35 1.52520409e-27] energy per atom = -3.0800041305458756 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0