element(s): ['Cd', 'Te'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1011', '1.0064087', '0.99939355', '0.27558679', '0.76612952'] Parameter values for parameter set 1: ['5.903', '1.178909', '0.98670168', '0.35194676', '0.77292975'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te'] representative atom coordinates = [[0. 0.27558679 0.25 ] [0. 0.76612952 0.25 ]] spacegroup = 63 cell = [[6.1011, 0, 0], [0, 6.1402, 0], [0, 0, 6.0974]] ========================================= Step Time Energy fmax BFGS: 0 10:53:20 -14.105132 1.302746 BFGS: 1 10:53:20 -14.166356 1.190934 BFGS: 2 10:53:20 -14.301121 0.891263 BFGS: 3 10:53:20 -14.394130 0.590786 BFGS: 4 10:53:20 -14.446742 0.290890 BFGS: 5 10:53:20 -14.461194 0.065324 BFGS: 6 10:53:20 -14.461728 0.064889 BFGS: 7 10:53:20 -14.471000 0.146391 BFGS: 8 10:53:20 -14.473796 0.163822 BFGS: 9 10:53:20 -14.475487 0.096158 BFGS: 10 10:53:20 -14.475859 0.070618 BFGS: 11 10:53:20 -14.476892 0.082563 BFGS: 12 10:53:20 -14.478717 0.080167 BFGS: 13 10:53:20 -14.480810 0.091954 BFGS: 14 10:53:20 -14.482081 0.082462 BFGS: 15 10:53:20 -14.482500 0.052569 BFGS: 16 10:53:20 -14.482766 0.061961 BFGS: 17 10:53:20 -14.483412 0.073701 BFGS: 18 10:53:20 -14.484772 0.077923 BFGS: 19 10:53:20 -14.487268 0.101868 BFGS: 20 10:53:20 -14.490260 0.111227 BFGS: 21 10:53:20 -14.492509 0.077980 BFGS: 22 10:53:20 -14.493062 0.060581 BFGS: 23 10:53:20 -14.493237 0.044664 BFGS: 24 10:53:20 -14.493343 0.043067 BFGS: 25 10:53:20 -14.493538 0.035265 BFGS: 26 10:53:21 -14.493740 0.019815 BFGS: 27 10:53:21 -14.493863 0.004242 BFGS: 28 10:53:21 -14.493882 0.001185 BFGS: 29 10:53:21 -14.493883 0.000207 BFGS: 30 10:53:21 -14.493883 0.000014 BFGS: 31 10:53:21 -14.493883 0.000001 BFGS: 32 10:53:21 -14.493883 0.000000 BFGS: 33 10:53:21 -14.493883 0.000000 BFGS: 34 10:53:21 -14.493883 0.000000 Minimization converged after 34 steps. Maximum force component: 4.3068375645341484e-10 eV/Angstrom Maximum stress component: 5.0670114668356797e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[6.72382769e-36 2.87571160e-01 2.50000000e-01] [1.83500580e-35 7.12428840e-01 7.50000000e-01] [5.00000000e-01 7.87571160e-01 2.50000000e-01] [5.00000000e-01 2.12428840e-01 7.50000000e-01] [4.73136476e-37 7.93819005e-01 2.50000000e-01] [0.00000000e+00 2.06180995e-01 7.50000000e-01] [5.00000000e-01 2.93819005e-01 2.50000000e-01] [5.00000000e-01 7.06180995e-01 7.50000000e-01]] cellpar = Cell([[6.267041650940085, -1.7149136850901397e-36, 0.0], [-1.2095071339455173e-36, 6.309949157208295, 0.0], [0.0, 0.0, 6.1668156519791975]]) forces = [[-8.25545599e-47 4.30683756e-10 0.00000000e+00] [ 8.25545599e-47 -4.30683756e-10 1.90029679e-32] [-8.25545599e-47 4.30683756e-10 0.00000000e+00] [ 8.25545599e-47 -4.30683756e-10 0.00000000e+00] [ 6.27245413e-47 -3.27231362e-10 -3.80059358e-32] [-6.27245413e-47 3.27231362e-10 3.80059358e-32] [ 6.27245413e-47 -3.27231362e-10 -7.60118715e-32] [-6.27245413e-47 3.27231362e-10 7.60118715e-32]] stress = [ 3.79917398e-11 2.33635704e-11 -5.06701147e-11 0.00000000e+00 0.00000000e+00 1.94810354e-35] energy per atom = -1.8117353880318117 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te'] representative atom coordinates = [[0. 0.35194676 0.25 ] [0. 0.77292975 0.25 ]] spacegroup = 63 cell = [[5.903, 0, 0], [0, 6.9591, 0], [0, 0, 5.8245]] ========================================= Step Time Energy fmax BFGS: 0 10:53:22 -14.145806 0.822085 BFGS: 1 10:53:22 -14.172672 0.771843 BFGS: 2 10:53:22 -14.263683 0.589723 BFGS: 3 10:53:22 -14.321059 0.638640 BFGS: 4 10:53:22 -14.353879 0.652853 BFGS: 5 10:53:22 -14.377611 0.700330 BFGS: 6 10:53:22 -14.406017 0.807546 BFGS: 7 10:53:22 -14.438593 0.866034 BFGS: 8 10:53:22 -14.474344 0.897145 BFGS: 9 10:53:22 -14.512122 0.913354 BFGS: 10 10:53:22 -14.551170 0.922166 BFGS: 11 10:53:22 -14.591103 0.927773 BFGS: 12 10:53:22 -14.631768 0.932237 BFGS: 13 10:53:22 -14.673129 0.936379 BFGS: 14 10:53:22 -14.715186 0.940362 BFGS: 15 10:53:22 -14.757949 0.944029 BFGS: 16 10:53:22 -14.801413 0.947092 BFGS: 17 10:53:22 -14.845556 0.949224 BFGS: 18 10:53:22 -14.890333 0.950107 BFGS: 19 10:53:22 -14.935681 0.949449 BFGS: 20 10:53:22 -14.981518 0.946983 BFGS: 21 10:53:22 -15.027748 0.942470 BFGS: 22 10:53:22 -15.074264 0.935686 BFGS: 23 10:53:22 -15.120949 0.926429 BFGS: 24 10:53:22 -15.167681 0.914504 BFGS: 25 10:53:22 -15.214330 0.899727 BFGS: 26 10:53:22 -15.260757 0.881914 BFGS: 27 10:53:22 -15.306815 0.860879 BFGS: 28 10:53:22 -15.352341 0.836424 BFGS: 29 10:53:22 -15.397161 0.808339 BFGS: 30 10:53:22 -15.441085 0.779682 BFGS: 31 10:53:22 -15.483906 0.764941 BFGS: 32 10:53:22 -15.525401 0.747110 BFGS: 33 10:53:22 -15.565324 0.725978 BFGS: 34 10:53:22 -15.603405 0.701266 BFGS: 35 10:53:22 -15.639349 0.672603 BFGS: 36 10:53:22 -15.672825 0.639478 BFGS: 37 10:53:22 -15.703464 0.601170 BFGS: 38 10:53:22 -15.730227 0.557706 BFGS: 39 10:53:22 -15.752825 0.508160 BFGS: 40 10:53:22 -15.771110 0.450832 BFGS: 41 10:53:22 -15.784943 0.382681 BFGS: 42 10:53:22 -15.794254 0.296684 BFGS: 43 10:53:22 -15.798778 0.205723 BFGS: 44 10:53:22 -15.801601 0.140872 BFGS: 45 10:53:22 -15.805803 0.076701 BFGS: 46 10:53:22 -15.807103 0.040964 BFGS: 47 10:53:22 -15.807394 0.040103 BFGS: 48 10:53:22 -15.807458 0.037414 BFGS: 49 10:53:22 -15.807631 0.029515 BFGS: 50 10:53:23 -15.807946 0.031980 BFGS: 51 10:53:23 -15.808462 0.050866 BFGS: 52 10:53:23 -15.808948 0.059152 BFGS: 53 10:53:23 -15.809203 0.051579 BFGS: 54 10:53:23 -15.809331 0.042528 BFGS: 55 10:53:23 -15.809541 0.035317 BFGS: 56 10:53:23 -15.809976 0.047623 BFGS: 57 10:53:23 -15.810649 0.050284 BFGS: 58 10:53:23 -15.811141 0.029013 BFGS: 59 10:53:23 -15.811316 0.008078 BFGS: 60 10:53:23 -15.811334 0.000608 BFGS: 61 10:53:23 -15.811334 0.000095 BFGS: 62 10:53:23 -15.811334 0.000037 BFGS: 63 10:53:23 -15.811334 0.000003 BFGS: 64 10:53:23 -15.811334 0.000000 BFGS: 65 10:53:23 -15.811334 0.000000 Minimization converged after 65 steps. Maximum force component: 8.223644331941188e-10 eV/Angstrom Maximum stress component: 2.0956130845743285e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[0.00000000e+00 3.48356842e-01 2.50000000e-01] [0.00000000e+00 6.51643158e-01 7.50000000e-01] [5.00000000e-01 8.48356842e-01 2.50000000e-01] [5.00000000e-01 1.51643158e-01 7.50000000e-01] [3.29129232e-36 6.81841940e-01 2.50000000e-01] [5.67611095e-36 3.18158060e-01 7.50000000e-01] [5.00000000e-01 1.81841940e-01 2.50000000e-01] [5.00000000e-01 8.18158060e-01 7.50000000e-01]] cellpar = Cell([[4.988492883555268, 2.2414493801140427e-36, 0.0], [9.863553521472177e-36, 8.70089633031725, 0.0], [0.0, 0.0, 6.270023356635182]]) forces = [[ 3.07439610e-32 -6.20030104e-10 0.00000000e+00] [-3.07439610e-32 6.20030104e-10 0.00000000e+00] [ 1.53719805e-32 -6.20030104e-10 -3.86420024e-32] [-3.07439610e-32 6.20030104e-10 3.86420024e-32] [-1.53719805e-32 8.22364433e-10 3.86420024e-32] [ 3.07439610e-32 -8.22364433e-10 -3.86420024e-32] [ 9.32252873e-46 8.22364433e-10 0.00000000e+00] [ 3.07439610e-32 -8.22364433e-10 0.00000000e+00]] stress = [6.67374762e-11 2.09561308e-10 1.46866989e-10 0.00000000e+00 0.00000000e+00 6.47064253e-46] energy per atom = -1.9764167101761159 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1