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: Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001 ==== 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 10:52:58 -16.894506 0.627258 BFGS: 1 10:52:58 -16.925295 0.538776 BFGS: 2 10:52:58 -17.025445 0.309899 BFGS: 3 10:52:58 -17.043837 0.393651 BFGS: 4 10:52:58 -17.062638 0.396798 BFGS: 5 10:52:58 -17.086352 0.293410 BFGS: 6 10:52:58 -17.099975 0.161855 BFGS: 7 10:52:58 -17.104754 0.153488 BFGS: 8 10:52:58 -17.106150 0.134372 BFGS: 9 10:52:58 -17.110129 0.110095 BFGS: 10 10:52:58 -17.114601 0.135536 BFGS: 11 10:52:58 -17.117205 0.089211 BFGS: 12 10:52:58 -17.119329 0.035420 BFGS: 13 10:52:59 -17.119377 0.034954 BFGS: 14 10:52:59 -17.119503 0.028350 BFGS: 15 10:52:59 -17.119559 0.019122 BFGS: 16 10:52:59 -17.119608 0.003901 BFGS: 17 10:52:59 -17.119614 0.001048 BFGS: 18 10:52:59 -17.119614 0.000151 BFGS: 19 10:52:59 -17.119614 0.000020 BFGS: 20 10:52:59 -17.119614 0.000015 BFGS: 21 10:52:59 -17.119614 0.000013 BFGS: 22 10:52:59 -17.119614 0.000008 BFGS: 23 10:52:59 -17.119614 0.000003 BFGS: 24 10:52:59 -17.119614 0.000000 BFGS: 25 10:52:59 -17.119614 0.000000 BFGS: 26 10:52:59 -17.119614 0.000000 Minimization converged after 26 steps. Maximum force component: 3.8094256337575485e-10 eV/Angstrom Maximum stress component: 3.058753069469366e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[0.00000000e+00 2.50000000e-01 2.50000000e-01] [0.00000000e+00 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [1.13251529e-36 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.1805637260020685, 8.94770460846215e-37, 0.0], [2.327209826824712e-36, 6.180563725073739, 0.0], [0.0, 0.0, 6.180563727348474]]) forces = [[-1.43438902e-46 -3.80942563e-10 0.00000000e+00] [ 1.43438902e-46 3.80942563e-10 0.00000000e+00] [-1.43438902e-46 -3.80942563e-10 0.00000000e+00] [ 1.43438902e-46 3.80942563e-10 0.00000000e+00] [ 1.22803396e-46 3.26139142e-10 3.04725319e-31] [-1.22803396e-46 -3.26139142e-10 -3.04725319e-31] [ 1.22803396e-46 3.26139142e-10 3.04725319e-31] [-1.22803396e-46 -3.26139142e-10 -3.04725319e-31]] stress = [-1.17948044e-11 -2.30824527e-10 3.05875307e-10 0.00000000e+00 0.00000000e+00 6.45348460e-34] energy per atom = -2.139951798641318 =============================================== ==== 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 10:53:00 -15.078153 1.175093 BFGS: 1 10:53:00 -15.164822 1.092493 BFGS: 2 10:53:00 -15.333436 0.868776 BFGS: 3 10:53:00 -15.427874 0.669053 BFGS: 4 10:53:00 -15.487263 0.512132 BFGS: 5 10:53:00 -15.534364 0.603173 BFGS: 6 10:53:00 -15.580713 0.658643 BFGS: 7 10:53:00 -15.630698 0.710879 BFGS: 8 10:53:00 -15.684692 0.743560 BFGS: 9 10:53:00 -15.743394 0.731458 BFGS: 10 10:53:00 -15.805777 0.668356 BFGS: 11 10:53:00 -15.869493 0.538496 BFGS: 12 10:53:00 -15.928277 0.683234 BFGS: 13 10:53:00 -15.967922 0.804994 BFGS: 14 10:53:00 -15.997097 0.793565 BFGS: 15 10:53:00 -16.050353 0.673352 BFGS: 16 10:53:00 -16.094882 0.502556 BFGS: 17 10:53:00 -16.138123 0.412687 BFGS: 18 10:53:00 -16.175156 0.370401 BFGS: 19 10:53:00 -16.192009 0.256697 BFGS: 20 10:53:00 -16.195961 0.155316 BFGS: 21 10:53:00 -16.197359 0.111357 BFGS: 22 10:53:01 -16.198330 0.112501 BFGS: 23 10:53:01 -16.200766 0.078238 BFGS: 24 10:53:01 -16.202984 0.090871 BFGS: 25 10:53:01 -16.204510 0.123562 BFGS: 26 10:53:01 -16.205580 0.124930 BFGS: 27 10:53:01 -16.207737 0.195952 BFGS: 28 10:53:01 -16.213759 0.350032 BFGS: 29 10:53:01 -16.220259 0.468339 BFGS: 30 10:53:01 -16.228174 0.564015 BFGS: 31 10:53:01 -16.236979 0.648032 BFGS: 32 10:53:01 -16.246942 0.718419 BFGS: 33 10:53:01 -16.258094 0.777982 BFGS: 34 10:53:01 -16.270846 0.824204 BFGS: 35 10:53:01 -16.284176 0.866716 BFGS: 36 10:53:01 -16.298598 0.901369 BFGS: 37 10:53:01 -16.314021 0.929185 BFGS: 38 10:53:01 -16.330389 0.950979 BFGS: 39 10:53:01 -16.347656 0.966974 BFGS: 40 10:53:01 -16.365802 0.977164 BFGS: 41 10:53:01 -16.384806 0.981522 BFGS: 42 10:53:01 -16.404627 0.980235 BFGS: 43 10:53:01 -16.425176 0.973895 BFGS: 44 10:53:01 -16.446308 0.963430 BFGS: 45 10:53:01 -16.467859 0.949810 BFGS: 46 10:53:01 -16.489750 0.933287 BFGS: 47 10:53:01 -16.511746 0.914948 BFGS: 48 10:53:01 -16.533853 0.894457 BFGS: 49 10:53:01 -16.555946 0.872032 BFGS: 50 10:53:01 -16.577945 0.847948 BFGS: 51 10:53:01 -16.599749 0.822332 BFGS: 52 10:53:01 -16.621285 0.795392 BFGS: 53 10:53:01 -16.642465 0.767235 BFGS: 54 10:53:01 -16.663225 0.738015 BFGS: 55 10:53:01 -16.683486 0.707818 BFGS: 56 10:53:01 -16.703199 0.676733 BFGS: 57 10:53:01 -16.722287 0.644817 BFGS: 58 10:53:01 -16.740719 0.612126 BFGS: 59 10:53:01 -16.758409 0.578718 BFGS: 60 10:53:01 -16.774957 0.548020 BFGS: 61 10:53:01 -16.791107 0.512354 BFGS: 62 10:53:01 -16.806427 0.474820 BFGS: 63 10:53:01 -16.820933 0.438400 BFGS: 64 10:53:02 -16.834029 0.401548 BFGS: 65 10:53:02 -16.846696 0.362519 BFGS: 66 10:53:02 -16.857572 0.325269 BFGS: 67 10:53:02 -16.867924 0.284227 BFGS: 68 10:53:02 -16.876374 0.246999 BFGS: 69 10:53:02 -16.884176 0.202766 BFGS: 70 10:53:02 -16.890243 0.162939 BFGS: 71 10:53:02 -16.895147 0.115449 BFGS: 72 10:53:02 -16.898231 0.072720 BFGS: 73 10:53:02 -16.899721 0.028327 BFGS: 74 10:53:02 -16.899808 0.012250 BFGS: 75 10:53:02 -16.899872 0.007073 BFGS: 76 10:53:02 -16.899924 0.001831 BFGS: 77 10:53:02 -16.899926 0.000710 BFGS: 78 10:53:02 -16.899926 0.000099 BFGS: 79 10:53:02 -16.899926 0.000040 BFGS: 80 10:53:02 -16.899926 0.000009 BFGS: 81 10:53:02 -16.899926 0.000000 BFGS: 82 10:53:02 -16.899926 0.000000 Minimization converged after 82 steps. Maximum force component: 1.3718174035962096e-09 eV/Angstrom Maximum stress component: 2.718495480333369e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[0.00000000e+00 3.33333333e-01 2.50000000e-01] [0.00000000e+00 6.66666667e-01 7.50000000e-01] [5.00000000e-01 8.33333333e-01 2.50000000e-01] [5.00000000e-01 1.66666667e-01 7.50000000e-01] [0.00000000e+00 6.66666667e-01 2.50000000e-01] [2.46853814e-36 3.33333333e-01 7.50000000e-01] [5.00000000e-01 1.66666667e-01 2.50000000e-01] [5.00000000e-01 8.33333333e-01 7.50000000e-01]] cellpar = Cell([[5.211258015395388, -6.840789597631504e-36, 0.0], [7.98853426911597e-36, 9.026163661485024, 0.0], [0.0, 0.0, 6.182809780045328]]) forces = [[-1.09724754e-45 -1.23976884e-09 1.52418029e-31] [ 1.09724754e-45 1.23976884e-09 -1.52418029e-31] [-1.09724754e-45 -1.23976884e-09 -1.52418029e-31] [ 1.09724754e-45 1.23976884e-09 1.52418029e-31] [ 1.21411607e-45 1.37181740e-09 0.00000000e+00] [-1.21411607e-45 -1.37181740e-09 0.00000000e+00] [ 1.21411607e-45 1.37181740e-09 -1.52418029e-31] [-1.21411607e-45 -1.37181740e-09 1.52418029e-31]] stress = [-2.19761502e-11 5.64396867e-12 -2.71849548e-11 0.00000000e+00 0.00000000e+00 2.62044277e-34] energy per atom = -2.1124908039195667 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oC8_63_c_c, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oC8_63_c_c, while relaxed is AB_hP4_194_c_d. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.