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 15:38:00 -14.105132 1.302746 BFGS: 1 15:38:00 -14.166356 1.190934 BFGS: 2 15:38:00 -14.301121 0.891263 BFGS: 3 15:38:00 -14.394130 0.590786 BFGS: 4 15:38:00 -14.446742 0.290890 BFGS: 5 15:38:00 -14.461194 0.065324 BFGS: 6 15:38:00 -14.461728 0.064889 BFGS: 7 15:38:00 -14.471000 0.146391 BFGS: 8 15:38:00 -14.473796 0.163822 BFGS: 9 15:38:00 -14.475487 0.096158 BFGS: 10 15:38:00 -14.475859 0.070618 BFGS: 11 15:38:00 -14.476892 0.082563 BFGS: 12 15:38:00 -14.478717 0.080167 BFGS: 13 15:38:00 -14.480810 0.091954 BFGS: 14 15:38:00 -14.482081 0.082462 BFGS: 15 15:38:00 -14.482500 0.052569 BFGS: 16 15:38:00 -14.482766 0.061961 BFGS: 17 15:38:00 -14.483412 0.073701 BFGS: 18 15:38:00 -14.484772 0.077923 BFGS: 19 15:38:01 -14.487268 0.101868 BFGS: 20 15:38:01 -14.490260 0.111227 BFGS: 21 15:38:01 -14.492509 0.077980 BFGS: 22 15:38:01 -14.493062 0.060581 BFGS: 23 15:38:01 -14.493237 0.044664 BFGS: 24 15:38:01 -14.493343 0.043067 BFGS: 25 15:38:01 -14.493538 0.035265 BFGS: 26 15:38:01 -14.493740 0.019815 BFGS: 27 15:38:01 -14.493863 0.004242 BFGS: 28 15:38:01 -14.493882 0.001185 BFGS: 29 15:38:01 -14.493883 0.000207 BFGS: 30 15:38:01 -14.493883 0.000014 BFGS: 31 15:38:01 -14.493883 0.000001 BFGS: 32 15:38:01 -14.493883 0.000000 BFGS: 33 15:38:01 -14.493883 0.000000 BFGS: 34 15:38:01 -14.493883 0.000000 Minimization converged after 34 steps. Maximum force component: 4.306845583293418e-10 eV/Angstrom Maximum stress component: 5.067020355814374e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[0.00000000e+00 2.87571160e-01 2.50000000e-01] [0.00000000e+00 7.12428840e-01 7.50000000e-01] [5.00000000e-01 7.87571160e-01 2.50000000e-01] [5.00000000e-01 2.12428840e-01 7.50000000e-01] [0.00000000e+00 7.93819005e-01 2.50000000e-01] [7.34686772e-39 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([[6.267041650940086, 4.491583054233e-37, 0.0], [8.382326487841413e-37, 6.309949157208294, 0.0], [0.0, 0.0, 6.1668156519791975]]) forces = [[ 5.72134338e-47 4.30684558e-10 -3.80059358e-32] [-5.72134338e-47 -4.30684558e-10 3.80059358e-32] [ 5.72134338e-47 4.30684558e-10 -7.60118715e-32] [-5.72134338e-47 -4.30684558e-10 7.60118715e-32] [-4.34702953e-47 -3.27230577e-10 0.00000000e+00] [ 4.34702953e-47 3.27230577e-10 0.00000000e+00] [-4.34702953e-47 -3.27230577e-10 0.00000000e+00] [ 4.34702953e-47 3.27230577e-10 0.00000000e+00]] stress = [ 3.79919867e-11 2.33635813e-11 -5.06702036e-11 0.00000000e+00 0.00000000e+00 7.79241417e-35] energy per atom = -1.8117353880318114 =============================================== ==== 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 15:38:03 -14.145806 0.822085 BFGS: 1 15:38:03 -14.172672 0.771843 BFGS: 2 15:38:03 -14.263683 0.589723 BFGS: 3 15:38:03 -14.321059 0.638640 BFGS: 4 15:38:03 -14.353879 0.652853 BFGS: 5 15:38:03 -14.377611 0.700330 BFGS: 6 15:38:03 -14.406017 0.807546 BFGS: 7 15:38:03 -14.438593 0.866034 BFGS: 8 15:38:03 -14.474344 0.897145 BFGS: 9 15:38:03 -14.512122 0.913354 BFGS: 10 15:38:03 -14.551170 0.922166 BFGS: 11 15:38:03 -14.591103 0.927773 BFGS: 12 15:38:03 -14.631768 0.932237 BFGS: 13 15:38:03 -14.673129 0.936379 BFGS: 14 15:38:04 -14.715186 0.940362 BFGS: 15 15:38:04 -14.757949 0.944029 BFGS: 16 15:38:04 -14.801413 0.947092 BFGS: 17 15:38:04 -14.845556 0.949224 BFGS: 18 15:38:04 -14.890333 0.950107 BFGS: 19 15:38:04 -14.935681 0.949449 BFGS: 20 15:38:04 -14.981518 0.946983 BFGS: 21 15:38:04 -15.027748 0.942470 BFGS: 22 15:38:04 -15.074264 0.935686 BFGS: 23 15:38:04 -15.120949 0.926429 BFGS: 24 15:38:04 -15.167681 0.914504 BFGS: 25 15:38:04 -15.214330 0.899727 BFGS: 26 15:38:04 -15.260757 0.881914 BFGS: 27 15:38:04 -15.306815 0.860879 BFGS: 28 15:38:04 -15.352341 0.836424 BFGS: 29 15:38:04 -15.397161 0.808339 BFGS: 30 15:38:04 -15.441085 0.779682 BFGS: 31 15:38:04 -15.483906 0.764941 BFGS: 32 15:38:04 -15.525401 0.747110 BFGS: 33 15:38:04 -15.565324 0.725978 BFGS: 34 15:38:04 -15.603405 0.701266 BFGS: 35 15:38:04 -15.639349 0.672603 BFGS: 36 15:38:04 -15.672825 0.639478 BFGS: 37 15:38:04 -15.703464 0.601170 BFGS: 38 15:38:04 -15.730227 0.557706 BFGS: 39 15:38:04 -15.752825 0.508160 BFGS: 40 15:38:04 -15.771110 0.450832 BFGS: 41 15:38:04 -15.784943 0.382681 BFGS: 42 15:38:04 -15.794254 0.296684 BFGS: 43 15:38:04 -15.798778 0.205723 BFGS: 44 15:38:04 -15.801601 0.140872 BFGS: 45 15:38:04 -15.805803 0.076701 BFGS: 46 15:38:04 -15.807103 0.040964 BFGS: 47 15:38:04 -15.807394 0.040103 BFGS: 48 15:38:04 -15.807458 0.037414 BFGS: 49 15:38:04 -15.807631 0.029515 BFGS: 50 15:38:04 -15.807946 0.031980 BFGS: 51 15:38:04 -15.808462 0.050866 BFGS: 52 15:38:04 -15.808948 0.059152 BFGS: 53 15:38:04 -15.809203 0.051579 BFGS: 54 15:38:04 -15.809331 0.042528 BFGS: 55 15:38:04 -15.809541 0.035317 BFGS: 56 15:38:04 -15.809976 0.047623 BFGS: 57 15:38:04 -15.810649 0.050284 BFGS: 58 15:38:04 -15.811141 0.029013 BFGS: 59 15:38:04 -15.811316 0.008078 BFGS: 60 15:38:04 -15.811334 0.000608 BFGS: 61 15:38:04 -15.811334 0.000095 BFGS: 62 15:38:04 -15.811334 0.000037 BFGS: 63 15:38:04 -15.811334 0.000003 BFGS: 64 15:38:04 -15.811334 0.000000 BFGS: 65 15:38:04 -15.811334 0.000000 Minimization converged after 65 steps. Maximum force component: 8.223644068141248e-10 eV/Angstrom Maximum stress component: 2.0956130356202402e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[3.95113039e-35 3.48356842e-01 2.50000000e-01] [1.21806111e-35 6.51643158e-01 7.50000000e-01] [5.00000000e-01 8.48356842e-01 2.50000000e-01] [5.00000000e-01 1.51643158e-01 7.50000000e-01] [0.00000000e+00 6.81841940e-01 2.50000000e-01] [6.86470334e-37 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, 1.3851720225033511e-36, 0.0], [-3.0231154132100234e-36, 8.70089633031725, 0.0], [0.0, 0.0, 6.270023356635181]]) forces = [[-6.14879221e-32 -6.20028311e-10 1.54568009e-31] [ 6.14879221e-32 6.20028311e-10 -1.54568009e-31] [-6.14879221e-32 -6.20028311e-10 1.54568009e-31] [ 6.14879221e-32 6.20028311e-10 -1.54568009e-31] [-2.85729472e-46 8.22364407e-10 -7.72840047e-32] [ 2.85729472e-46 -8.22364407e-10 1.54568009e-31] [-2.85729472e-46 8.22364407e-10 0.00000000e+00] [ 2.85729472e-46 -8.22364407e-10 0.00000000e+00]] stress = [6.67374475e-11 2.09561304e-10 1.46866618e-10 0.00000000e+00 0.00000000e+00 1.41989789e-34] energy per atom = -1.9764167101761163 =============================================== 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