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 16:17:01 -14.105132 1.3027 BFGS: 1 16:17:01 -14.166356 1.1909 BFGS: 2 16:17:01 -14.301121 0.8913 BFGS: 3 16:17:01 -14.394130 0.5908 BFGS: 4 16:17:01 -14.446742 0.2909 BFGS: 5 16:17:01 -14.461194 0.0653 BFGS: 6 16:17:01 -14.461728 0.0649 BFGS: 7 16:17:01 -14.471000 0.1464 BFGS: 8 16:17:01 -14.473796 0.1638 BFGS: 9 16:17:01 -14.475487 0.0962 BFGS: 10 16:17:01 -14.475859 0.0706 BFGS: 11 16:17:01 -14.476892 0.0826 BFGS: 12 16:17:01 -14.478717 0.0802 BFGS: 13 16:17:01 -14.480810 0.0920 BFGS: 14 16:17:01 -14.482081 0.0825 BFGS: 15 16:17:01 -14.482500 0.0526 BFGS: 16 16:17:01 -14.482766 0.0620 BFGS: 17 16:17:01 -14.483412 0.0737 BFGS: 18 16:17:01 -14.484772 0.0779 BFGS: 19 16:17:01 -14.487268 0.1019 BFGS: 20 16:17:01 -14.490260 0.1112 BFGS: 21 16:17:01 -14.492509 0.0780 BFGS: 22 16:17:01 -14.493062 0.0606 BFGS: 23 16:17:01 -14.493237 0.0447 BFGS: 24 16:17:01 -14.493343 0.0431 BFGS: 25 16:17:01 -14.493538 0.0353 BFGS: 26 16:17:01 -14.493740 0.0198 BFGS: 27 16:17:01 -14.493863 0.0042 BFGS: 28 16:17:01 -14.493882 0.0012 BFGS: 29 16:17:01 -14.493883 0.0002 BFGS: 30 16:17:01 -14.493883 0.0000 BFGS: 31 16:17:01 -14.493883 0.0000 BFGS: 32 16:17:01 -14.493883 0.0000 BFGS: 33 16:17:01 -14.493883 0.0000 BFGS: 34 16:17:01 -14.493883 0.0000 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 16:17:02 -14.145806 0.8221 BFGS: 1 16:17:02 -14.172672 0.7718 BFGS: 2 16:17:02 -14.263683 0.5897 BFGS: 3 16:17:02 -14.321059 0.6386 BFGS: 4 16:17:02 -14.353879 0.6529 BFGS: 5 16:17:02 -14.377611 0.7003 BFGS: 6 16:17:02 -14.406017 0.8075 BFGS: 7 16:17:02 -14.438593 0.8660 BFGS: 8 16:17:02 -14.474344 0.8971 BFGS: 9 16:17:02 -14.512122 0.9134 BFGS: 10 16:17:02 -14.551170 0.9222 BFGS: 11 16:17:02 -14.591103 0.9278 BFGS: 12 16:17:02 -14.631768 0.9322 BFGS: 13 16:17:02 -14.673129 0.9364 BFGS: 14 16:17:02 -14.715186 0.9404 BFGS: 15 16:17:02 -14.757949 0.9440 BFGS: 16 16:17:02 -14.801413 0.9471 BFGS: 17 16:17:02 -14.845556 0.9492 BFGS: 18 16:17:02 -14.890333 0.9501 BFGS: 19 16:17:02 -14.935681 0.9494 BFGS: 20 16:17:02 -14.981518 0.9470 BFGS: 21 16:17:02 -15.027748 0.9425 BFGS: 22 16:17:02 -15.074264 0.9357 BFGS: 23 16:17:02 -15.120949 0.9264 BFGS: 24 16:17:02 -15.167681 0.9145 BFGS: 25 16:17:02 -15.214330 0.8997 BFGS: 26 16:17:02 -15.260757 0.8819 BFGS: 27 16:17:02 -15.306815 0.8609 BFGS: 28 16:17:02 -15.352341 0.8364 BFGS: 29 16:17:02 -15.397161 0.8083 BFGS: 30 16:17:02 -15.441085 0.7797 BFGS: 31 16:17:02 -15.483906 0.7649 BFGS: 32 16:17:02 -15.525401 0.7471 BFGS: 33 16:17:02 -15.565324 0.7260 BFGS: 34 16:17:02 -15.603405 0.7013 BFGS: 35 16:17:02 -15.639349 0.6726 BFGS: 36 16:17:02 -15.672825 0.6395 BFGS: 37 16:17:02 -15.703464 0.6012 BFGS: 38 16:17:02 -15.730227 0.5577 BFGS: 39 16:17:02 -15.752825 0.5082 BFGS: 40 16:17:02 -15.771110 0.4508 BFGS: 41 16:17:02 -15.784943 0.3827 BFGS: 42 16:17:02 -15.794254 0.2967 BFGS: 43 16:17:02 -15.798778 0.2057 BFGS: 44 16:17:02 -15.801601 0.1409 BFGS: 45 16:17:02 -15.805803 0.0767 BFGS: 46 16:17:02 -15.807103 0.0410 BFGS: 47 16:17:02 -15.807394 0.0401 BFGS: 48 16:17:02 -15.807458 0.0374 BFGS: 49 16:17:02 -15.807631 0.0295 BFGS: 50 16:17:03 -15.807946 0.0320 BFGS: 51 16:17:03 -15.808462 0.0509 BFGS: 52 16:17:03 -15.808948 0.0592 BFGS: 53 16:17:03 -15.809203 0.0516 BFGS: 54 16:17:03 -15.809331 0.0425 BFGS: 55 16:17:03 -15.809541 0.0353 BFGS: 56 16:17:03 -15.809976 0.0476 BFGS: 57 16:17:03 -15.810649 0.0503 BFGS: 58 16:17:03 -15.811141 0.0290 BFGS: 59 16:17:03 -15.811316 0.0081 BFGS: 60 16:17:03 -15.811334 0.0006 BFGS: 61 16:17:03 -15.811334 0.0001 BFGS: 62 16:17:03 -15.811334 0.0000 BFGS: 63 16:17:03 -15.811334 0.0000 BFGS: 64 16:17:03 -15.811334 0.0000 BFGS: 65 16:17:03 -15.811334 0.0000 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