element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP16_186_a3b_a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7985', '6.535027', '0.093789146', '1.1721019e-05', '0.21874536', '0.46878512', '0.84383827', '0.12502006', '0.37499898', '0.75001134'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3789146e-02] [3.3333333e-01 6.6666667e-01 2.1874536e-01] [3.3333333e-01 6.6666667e-01 4.6878512e-01] [3.3333333e-01 6.6666667e-01 8.4383827e-01] [0.0000000e+00 0.0000000e+00 1.1721019e-05] [3.3333333e-01 6.6666667e-01 1.2502006e-01] [3.3333333e-01 6.6666667e-01 3.7499898e-01] [3.3333333e-01 6.6666667e-01 7.5001134e-01]] spacegroup = 186 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 24.8233]] ========================================= Step Time Energy fmax BFGS: 0 15:27:07 -49.251428 0.2072 BFGS: 1 15:27:07 -49.253227 0.1972 BFGS: 2 15:27:07 -49.270245 0.1721 BFGS: 3 15:27:07 -49.275058 0.1672 BFGS: 4 15:27:07 -49.279518 0.0773 BFGS: 5 15:27:07 -49.279946 0.0289 BFGS: 6 15:27:07 -49.280011 0.0168 BFGS: 7 15:27:07 -49.280035 0.0119 BFGS: 8 15:27:07 -49.280052 0.0068 BFGS: 9 15:27:07 -49.280059 0.0066 BFGS: 10 15:27:07 -49.280062 0.0043 BFGS: 11 15:27:07 -49.280063 0.0017 BFGS: 12 15:27:07 -49.280063 0.0012 BFGS: 13 15:27:07 -49.280063 0.0012 BFGS: 14 15:27:07 -49.280063 0.0012 BFGS: 15 15:27:07 -49.280064 0.0012 BFGS: 16 15:27:07 -49.280064 0.0014 BFGS: 17 15:27:07 -49.280064 0.0011 BFGS: 18 15:27:07 -49.280064 0.0012 BFGS: 19 15:27:07 -49.280064 0.0009 BFGS: 20 15:27:07 -49.280065 0.0009 BFGS: 21 15:27:07 -49.280065 0.0011 BFGS: 22 15:27:07 -49.280065 0.0012 BFGS: 23 15:27:07 -49.280065 0.0015 BFGS: 24 15:27:07 -49.280066 0.0013 BFGS: 25 15:27:07 -49.280066 0.0007 BFGS: 26 15:27:07 -49.280066 0.0002 BFGS: 27 15:27:07 -49.280066 0.0000 BFGS: 28 15:27:07 -49.280066 0.0000 BFGS: 29 15:27:07 -49.280066 0.0000 BFGS: 30 15:27:07 -49.280066 0.0000 BFGS: 31 15:27:07 -49.280066 0.0000 BFGS: 32 15:27:07 -49.280066 0.0000 BFGS: 33 15:27:07 -49.280066 0.0000 BFGS: 34 15:27:07 -49.280066 0.0000 BFGS: 35 15:27:07 -49.280066 0.0000 BFGS: 36 15:27:07 -49.280066 0.0000 BFGS: 37 15:27:07 -49.280066 0.0000 BFGS: 38 15:27:07 -49.280066 0.0000 BFGS: 39 15:27:07 -49.280066 0.0000 BFGS: 40 15:27:07 -49.280066 0.0000 BFGS: 41 15:27:07 -49.280066 0.0000 BFGS: 42 15:27:07 -49.280066 0.0000 BFGS: 43 15:27:07 -49.280066 0.0000 BFGS: 44 15:27:07 -49.280066 0.0000 BFGS: 45 15:27:07 -49.280066 0.0000 Minimization converged after 45 steps. Maximum force component: 9.6272066985037e-09 eV/Angstrom Maximum stress component: 3.430651483777814e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 9.37749997e-02] [0.00000000e+00 0.00000000e+00 5.93775000e-01] [3.33333333e-01 6.66666667e-01 2.18775000e-01] [6.66666667e-01 3.33333333e-01 7.18775000e-01] [3.33333333e-01 6.66666667e-01 4.68775000e-01] [6.66666667e-01 3.33333333e-01 9.68775000e-01] [3.33333333e-01 6.66666667e-01 8.43775000e-01] [6.66666667e-01 3.33333333e-01 3.43775000e-01] [1.70761355e-36 9.78672527e-37 2.49997430e-05] [9.59706353e-37 1.40076435e-36 5.00025000e-01] [3.33333333e-01 6.66666667e-01 1.25025000e-01] [6.66666667e-01 3.33333333e-01 6.25025000e-01] [3.33333333e-01 6.66666667e-01 3.75025000e-01] [6.66666667e-01 3.33333333e-01 8.75025000e-01] [3.33333333e-01 6.66666667e-01 7.50025000e-01] [6.66666667e-01 3.33333333e-01 2.50025000e-01]] cellpar = Cell([[3.822618442482417, 1.735225895488683e-18, -1.978556402131474e-36], [-1.9113092212412084, 3.310484680164676, -3.949239373904674e-36], [-7.784579393539507e-36, -4.0770272159062177e-35, 24.96923910788072]]) forces = [[-3.76939281e-31 2.17625995e-31 -7.00748730e-09] [ 5.49703118e-31 -8.16097482e-32 -7.00748730e-09] [-6.20379233e-31 2.04024370e-31 9.05988297e-09] [ 6.76821963e-31 -3.01786048e-31 9.05988297e-09] [ 2.51292854e-31 1.47908718e-44 -9.05841309e-09] [-3.14116067e-32 5.44064988e-32 -9.05841309e-09] [-2.35587050e-32 4.08048741e-32 7.00910270e-09] [-4.71174101e-32 8.16097482e-32 7.00910270e-09] [ 3.14116067e-32 -5.44064988e-32 -9.57994490e-09] [-2.51292854e-31 1.56422112e-44 -9.57994490e-09] [ 2.51292854e-31 -5.38595958e-45 3.29863289e-09] [-3.14116067e-32 5.44064988e-32 3.29863289e-09] [-4.79027002e-31 -4.08048741e-32 -3.34898000e-09] [ 7.06761151e-32 -1.22414622e-31 -3.34898000e-09] [-5.55592794e-31 9.18109667e-32 9.62720670e-09] [ 3.76939281e-31 -6.52877985e-31 9.62720670e-09]] stress = [-2.75752204e-13 -2.75752204e-13 3.43065148e-13 -9.94105118e-35 -1.72184057e-34 4.16039640e-30] energy per atom = -3.080004130545879 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0