element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7985', '13.078715', '0.10935711', '0.29685812', '0.48432723', '0.062525927', '0.25001392', '0.43749509', '0.046891375', '0.67185625', '0.23435609', '0.85935969', '0.42185691', '1.5212741e-05', '0.62501158', '0.18750278', '0.81252219', '0.37501053'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.0935711e-01] [0.0000000e+00 0.0000000e+00 2.9685812e-01] [0.0000000e+00 0.0000000e+00 4.8432723e-01] [3.3333333e-01 6.6666667e-01 4.6891375e-02] [3.3333333e-01 6.6666667e-01 6.7185625e-01] [3.3333333e-01 6.6666667e-01 2.3435609e-01] [3.3333333e-01 6.6666667e-01 8.5935969e-01] [3.3333333e-01 6.6666667e-01 4.2185691e-01] [0.0000000e+00 0.0000000e+00 6.2525927e-02] [0.0000000e+00 0.0000000e+00 2.5001392e-01] [0.0000000e+00 0.0000000e+00 4.3749509e-01] [3.3333333e-01 6.6666667e-01 1.5212741e-05] [3.3333333e-01 6.6666667e-01 6.2501158e-01] [3.3333333e-01 6.6666667e-01 1.8750278e-01] [3.3333333e-01 6.6666667e-01 8.1252219e-01] [3.3333333e-01 6.6666667e-01 3.7501053e-01]] spacegroup = 186 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 49.6795]] ========================================= Step Time Energy fmax BFGS: 0 11:46:54 -98.507183 0.193536 BFGS: 1 11:46:54 -98.508771 0.190946 BFGS: 2 11:46:54 -98.532307 0.141660 BFGS: 3 11:46:54 -98.547715 0.092674 BFGS: 4 11:46:54 -98.556338 0.082747 BFGS: 5 11:46:54 -98.558953 0.069077 BFGS: 6 11:46:54 -98.559414 0.051317 BFGS: 7 11:46:54 -98.559830 0.023055 BFGS: 8 11:46:54 -98.559934 0.024423 BFGS: 9 11:46:54 -98.560009 0.019829 BFGS: 10 11:46:54 -98.560052 0.010938 BFGS: 11 11:46:54 -98.560072 0.005773 BFGS: 12 11:46:54 -98.560078 0.004146 BFGS: 13 11:46:54 -98.560082 0.003568 BFGS: 14 11:46:54 -98.560086 0.003910 BFGS: 15 11:46:54 -98.560089 0.004468 BFGS: 16 11:46:54 -98.560091 0.003475 BFGS: 17 11:46:54 -98.560093 0.002721 BFGS: 18 11:46:55 -98.560094 0.002976 BFGS: 19 11:46:55 -98.560095 0.003224 BFGS: 20 11:46:55 -98.560097 0.003342 BFGS: 21 11:46:55 -98.560098 0.003201 BFGS: 22 11:46:55 -98.560100 0.002827 BFGS: 23 11:46:55 -98.560101 0.003258 BFGS: 24 11:46:55 -98.560103 0.002977 BFGS: 25 11:46:55 -98.560106 0.003926 BFGS: 26 11:46:55 -98.560110 0.006195 BFGS: 27 11:46:55 -98.560116 0.007705 BFGS: 28 11:46:55 -98.560124 0.007015 BFGS: 29 11:46:55 -98.560129 0.003852 BFGS: 30 11:46:55 -98.560132 0.002063 BFGS: 31 11:46:55 -98.560132 0.000640 BFGS: 32 11:46:55 -98.560132 0.000154 BFGS: 33 11:46:55 -98.560132 0.000077 BFGS: 34 11:46:55 -98.560132 0.000058 BFGS: 35 11:46:55 -98.560132 0.000058 BFGS: 36 11:46:55 -98.560132 0.000086 BFGS: 37 11:46:55 -98.560132 0.000105 BFGS: 38 11:46:55 -98.560132 0.000129 BFGS: 39 11:46:55 -98.560132 0.000116 BFGS: 40 11:46:55 -98.560132 0.000058 BFGS: 41 11:46:56 -98.560132 0.000018 BFGS: 42 11:46:56 -98.560132 0.000013 BFGS: 43 11:46:56 -98.560132 0.000012 BFGS: 44 11:46:56 -98.560132 0.000011 BFGS: 45 11:46:56 -98.560132 0.000006 BFGS: 46 11:46:56 -98.560132 0.000002 BFGS: 47 11:46:56 -98.560132 0.000001 BFGS: 48 11:46:56 -98.560132 0.000000 BFGS: 49 11:46:56 -98.560132 0.000000 BFGS: 50 11:46:56 -98.560132 0.000000 BFGS: 51 11:46:56 -98.560132 0.000000 BFGS: 52 11:46:56 -98.560132 0.000000 BFGS: 53 11:46:56 -98.560132 0.000000 BFGS: 54 11:46:56 -98.560132 0.000000 BFGS: 55 11:46:56 -98.560132 0.000000 BFGS: 56 11:46:56 -98.560132 0.000000 BFGS: 57 11:46:56 -98.560132 0.000000 BFGS: 58 11:46:56 -98.560132 0.000000 BFGS: 59 11:46:56 -98.560132 0.000000 BFGS: 60 11:46:56 -98.560132 0.000000 BFGS: 61 11:46:56 -98.560132 0.000000 BFGS: 62 11:46:56 -98.560132 0.000000 BFGS: 63 11:46:56 -98.560132 0.000000 BFGS: 64 11:46:56 -98.560132 0.000000 BFGS: 65 11:46:56 -98.560132 0.000000 BFGS: 66 11:46:56 -98.560132 0.000000 BFGS: 67 11:46:57 -98.560132 0.000000 BFGS: 68 11:46:57 -98.560132 0.000000 BFGS: 69 11:46:57 -98.560132 0.000000 BFGS: 70 11:46:57 -98.560132 0.000000 BFGS: 71 11:46:57 -98.560132 0.000000 BFGS: 72 11:46:57 -98.560132 0.000000 BFGS: 73 11:46:57 -98.560132 0.000000 BFGS: 74 11:46:57 -98.560132 0.000000 BFGS: 75 11:46:57 -98.560132 0.000000 BFGS: 76 11:46:57 -98.560132 0.000000 BFGS: 77 11:46:57 -98.560132 0.000000 BFGS: 78 11:46:57 -98.560132 0.000000 BFGS: 79 11:46:57 -98.560132 0.000000 BFGS: 80 11:46:57 -98.560132 0.000000 BFGS: 81 11:46:57 -98.560132 0.000000 BFGS: 82 11:46:57 -98.560132 0.000000 BFGS: 83 11:46:57 -98.560132 0.000000 BFGS: 84 11:46:57 -98.560132 0.000000 BFGS: 85 11:46:57 -98.560132 0.000000 BFGS: 86 11:46:57 -98.560132 0.000000 BFGS: 87 11:46:57 -98.560132 0.000000 BFGS: 88 11:46:57 -98.560132 0.000000 BFGS: 89 11:46:58 -98.560132 0.000000 BFGS: 90 11:46:58 -98.560132 0.000000 BFGS: 91 11:46:58 -98.560132 0.000000 BFGS: 92 11:46:58 -98.560132 0.000000 BFGS: 93 11:46:58 -98.560132 0.000000 BFGS: 94 11:46:58 -98.560132 0.000000 BFGS: 95 11:46:58 -98.560132 0.000000 BFGS: 96 11:46:58 -98.560132 0.000000 BFGS: 97 11:46:58 -98.560132 0.000000 BFGS: 98 11:46:58 -98.560132 0.000000 BFGS: 99 11:46:58 -98.560132 0.000000 BFGS: 100 11:46:58 -98.560132 0.000000 Minimization converged after 100 steps. Maximum force component: 9.8807700667225e-09 eV/Angstrom Maximum stress component: 3.037975836937754e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', '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', 'Zn', 'Zn'] basis = [[2.48222145e-36 2.57146644e-35 1.09372500e-01] [2.10450781e-35 0.00000000e+00 6.09372500e-01] [6.55973541e-37 4.69763460e-36 2.96872500e-01] [1.83486984e-36 0.00000000e+00 7.96872500e-01] [0.00000000e+00 0.00000000e+00 4.84372500e-01] [2.50852706e-37 0.00000000e+00 9.84372500e-01] [3.33333333e-01 6.66666667e-01 4.68725003e-02] [6.66666667e-01 3.33333333e-01 5.46872500e-01] [3.33333333e-01 6.66666667e-01 6.71872500e-01] [6.66666667e-01 3.33333333e-01 1.71872500e-01] [3.33333333e-01 6.66666667e-01 2.34372500e-01] [6.66666667e-01 3.33333333e-01 7.34372500e-01] [3.33333333e-01 6.66666667e-01 8.59372500e-01] [6.66666667e-01 3.33333333e-01 3.59372500e-01] [3.33333333e-01 6.66666667e-01 4.21872500e-01] [6.66666667e-01 3.33333333e-01 9.21872500e-01] [3.33807919e-37 0.00000000e+00 6.24975003e-02] [0.00000000e+00 0.00000000e+00 5.62497500e-01] [0.00000000e+00 0.00000000e+00 2.49997500e-01] [0.00000000e+00 0.00000000e+00 7.49997500e-01] [0.00000000e+00 0.00000000e+00 4.37497500e-01] [6.83587434e-38 7.67654636e-38 9.37497500e-01] [3.33333333e-01 6.66666667e-01 9.99997500e-01] [6.66666667e-01 3.33333333e-01 4.99997500e-01] [3.33333333e-01 6.66666667e-01 6.24997500e-01] [6.66666667e-01 3.33333333e-01 1.24997500e-01] [3.33333333e-01 6.66666667e-01 1.87497500e-01] [6.66666667e-01 3.33333333e-01 6.87497500e-01] [3.33333333e-01 6.66666667e-01 8.12497500e-01] [6.66666667e-01 3.33333333e-01 3.12497500e-01] [3.33333333e-01 6.66666667e-01 3.74997500e-01] [6.66666667e-01 3.33333333e-01 8.74997500e-01]] cellpar = Cell([[3.822618442434772, 1.566026795738475e-18, -2.0355840916332775e-30], [-1.911309221217386, 3.3104846801234156, -4.071168201482809e-30], [-2.659741589033606e-29, -7.678012837096214e-29, 49.93847821804963]]) forces = [[-2.01034283e-30 -3.65457590e-40 2.37696866e-10] [ 2.51292854e-31 -4.35251991e-31 2.37696866e-10] [ 6.28232132e-31 -6.52877992e-31 4.25465983e-09] [-3.39245353e-30 6.52877979e-31 4.25465983e-09] [ 1.63340355e-30 -6.52877995e-31 6.11115346e-09] [ 1.25646427e-30 -4.35252000e-31 6.11115346e-09] [ 8.79524983e-31 -6.52878000e-31 9.51493300e-09] [-2.26163569e-30 1.30575596e-30 9.51493300e-09] [-1.13081784e-30 2.17625998e-31 -1.94517088e-09] [ 7.53878562e-31 -4.35251987e-31 -1.94517088e-09] [-5.02585712e-31 -8.70503993e-31 7.81151106e-09] [-3.76939285e-31 -6.52877997e-31 7.81151106e-09] [-6.28232100e-32 1.08813007e-31 -6.45250035e-09] [ 4.39762497e-31 1.08813007e-31 -6.45250035e-09] [-5.02585705e-31 8.70503987e-31 -4.40301505e-09] [ 1.82187319e-30 -5.44064981e-31 -4.40301505e-09] [-1.25646426e-30 4.35252001e-31 -7.30380770e-09] [ 2.07316605e-30 -1.84982095e-30 -7.30380770e-09] [ 1.88469640e-30 -1.52338197e-30 5.79861381e-09] [-2.26163569e-30 1.30575596e-30 5.79861381e-09] [-1.25646427e-31 2.17625994e-31 6.50862593e-10] [ 9.42348198e-32 -1.63219497e-31 6.50862593e-10] [-1.79591167e-39 -1.74100797e-30 3.37194783e-09] [-5.65408923e-31 -7.61690988e-31 3.37194783e-09] [ 2.88986782e-30 -1.52338195e-30 -9.88077007e-09] [-2.13598925e-30 1.52338198e-30 -9.88077007e-09] [ 5.02585708e-31 2.53649920e-39 -1.64976164e-09] [-6.28232126e-32 1.08813000e-31 -1.64976164e-09] [-1.13081784e-30 -1.52338197e-30 -1.59856989e-11] [ 7.53878561e-31 -4.35251990e-31 -1.59856989e-11] [-4.39762491e-31 -1.08812988e-31 -6.10036716e-09] [ 3.76939284e-31 -6.52877976e-31 -6.10036716e-09]] stress = [ 3.03797584e-11 3.03797584e-11 -3.03184454e-11 9.76214481e-35 1.71564307e-34 -6.71419438e-27] energy per atom = -3.08000413054587 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0