element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP12_186_a2b_a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7979', '4.9035783', '0.12507168', '0.99999731', '0.29168142', '0.95824691', '0.16668927', '0.83331341'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.12507168] [0.33333333 0.66666667 0.79168142] [0.33333333 0.66666667 0.45824691] [0. 0. 0.99999731] [0.33333333 0.66666667 0.66668927] [0.33333333 0.66666667 0.33331341]] spacegroup = 186 cell = [[3.7979, 0, 0], [-1.89895, 3.2890778810329, 0], [0, 0, 18.6233]] ========================================= Step Time Energy fmax BFGS: 0 15:25:58 -36.938556 0.2074 BFGS: 1 15:25:58 -36.940298 0.1957 BFGS: 2 15:25:58 -36.956398 0.1345 BFGS: 3 15:25:58 -36.958689 0.1084 BFGS: 4 15:25:58 -36.959905 0.0381 BFGS: 5 15:25:58 -36.959996 0.0164 BFGS: 6 15:25:58 -36.960016 0.0122 BFGS: 7 15:25:58 -36.960024 0.0068 BFGS: 8 15:25:58 -36.960030 0.0073 BFGS: 9 15:25:58 -36.960035 0.0081 BFGS: 10 15:25:58 -36.960039 0.0057 BFGS: 11 15:25:58 -36.960041 0.0021 BFGS: 12 15:25:58 -36.960042 0.0022 BFGS: 13 15:25:58 -36.960042 0.0023 BFGS: 14 15:25:58 -36.960042 0.0024 BFGS: 15 15:25:58 -36.960043 0.0024 BFGS: 16 15:25:58 -36.960045 0.0031 BFGS: 17 15:25:58 -36.960047 0.0033 BFGS: 18 15:25:58 -36.960049 0.0020 BFGS: 19 15:25:58 -36.960050 0.0005 BFGS: 20 15:25:58 -36.960050 0.0001 BFGS: 21 15:25:58 -36.960050 0.0000 BFGS: 22 15:25:58 -36.960050 0.0000 BFGS: 23 15:25:58 -36.960050 0.0000 BFGS: 24 15:25:58 -36.960050 0.0000 BFGS: 25 15:25:58 -36.960050 0.0000 BFGS: 26 15:25:58 -36.960050 0.0000 BFGS: 27 15:25:58 -36.960050 0.0000 BFGS: 28 15:25:58 -36.960050 0.0000 BFGS: 29 15:25:58 -36.960050 0.0000 BFGS: 30 15:25:58 -36.960050 0.0000 Minimization converged after 30 steps. Maximum force component: 8.700785335269412e-09 eV/Angstrom Maximum stress component: 5.3313745845750305e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 4.80548089e-35 1.25000000e-01] [4.44042914e-35 0.00000000e+00 6.25000000e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [6.66666667e-01 3.33333333e-01 2.91666667e-01] [3.33333333e-01 6.66666667e-01 4.58333333e-01] [6.66666667e-01 3.33333333e-01 9.58333333e-01] [0.00000000e+00 1.01287019e-37 1.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [6.66666667e-01 3.33333333e-01 1.66666667e-01] [3.33333333e-01 6.66666667e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01]] cellpar = Cell([[3.8226184427554357, -3.2383200483830882e-18, 7.122368911871152e-38], [-1.9113092213777179, 3.3104846804011188, 1.1248426609819223e-38], [-9.55437620011785e-38, -9.582418355221981e-37, 18.726929329056723]]) forces = [[ 5.02585708e-31 -4.35251990e-31 -1.84630786e-10] [-1.13081784e-30 8.70503981e-31 -1.84630786e-10] [-1.25646427e-31 2.17625995e-31 3.91608135e-09] [ 4.39762494e-31 1.08812998e-31 3.91608135e-09] [-6.91055348e-31 4.35251990e-31 -3.68277226e-10] [ 1.13081784e-30 -2.17625995e-31 -3.68277226e-10] [-1.38211070e-30 6.52877985e-31 8.70078534e-09] [ 7.53878561e-31 -4.35251990e-31 8.70078534e-09] [-3.76939281e-31 4.35251990e-31 -7.98642614e-09] [ 5.02585708e-31 4.08233206e-46 -7.98642614e-09] [-6.91055348e-31 3.26438993e-31 -4.07753251e-09] [ 6.28232134e-31 -2.17625995e-31 -4.07753251e-09]] stress = [ 5.33137458e-11 5.33137458e-11 -4.25036934e-11 -3.10323432e-46 -1.07588680e-46 -1.83124115e-26] energy per atom = -3.080004130545871 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0