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 16:16:42 -16.894506 0.6273 BFGS: 1 16:16:42 -16.925295 0.5388 BFGS: 2 16:16:42 -17.025445 0.3099 BFGS: 3 16:16:42 -17.043837 0.3937 BFGS: 4 16:16:42 -17.062638 0.3968 BFGS: 5 16:16:42 -17.086352 0.2934 BFGS: 6 16:16:42 -17.099975 0.1619 BFGS: 7 16:16:42 -17.104754 0.1535 BFGS: 8 16:16:42 -17.106150 0.1344 BFGS: 9 16:16:42 -17.110129 0.1101 BFGS: 10 16:16:42 -17.114601 0.1355 BFGS: 11 16:16:42 -17.117205 0.0892 BFGS: 12 16:16:42 -17.119329 0.0354 BFGS: 13 16:16:42 -17.119377 0.0350 BFGS: 14 16:16:42 -17.119503 0.0283 BFGS: 15 16:16:42 -17.119559 0.0191 BFGS: 16 16:16:42 -17.119608 0.0039 BFGS: 17 16:16:42 -17.119614 0.0010 BFGS: 18 16:16:42 -17.119614 0.0002 BFGS: 19 16:16:42 -17.119614 0.0000 BFGS: 20 16:16:42 -17.119614 0.0000 BFGS: 21 16:16:42 -17.119614 0.0000 BFGS: 22 16:16:42 -17.119614 0.0000 BFGS: 23 16:16:42 -17.119614 0.0000 BFGS: 24 16:16:42 -17.119614 0.0000 BFGS: 25 16:16:43 -17.119614 0.0000 BFGS: 26 16:16:43 -17.119614 0.0000 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 16:16:44 -15.078153 1.1751 BFGS: 1 16:16:44 -15.164822 1.0925 BFGS: 2 16:16:44 -15.333436 0.8688 BFGS: 3 16:16:44 -15.427874 0.6691 BFGS: 4 16:16:44 -15.487263 0.5121 BFGS: 5 16:16:44 -15.534364 0.6032 BFGS: 6 16:16:44 -15.580713 0.6586 BFGS: 7 16:16:44 -15.630698 0.7109 BFGS: 8 16:16:44 -15.684692 0.7436 BFGS: 9 16:16:44 -15.743394 0.7315 BFGS: 10 16:16:44 -15.805777 0.6684 BFGS: 11 16:16:44 -15.869493 0.5385 BFGS: 12 16:16:44 -15.928277 0.6832 BFGS: 13 16:16:44 -15.967922 0.8050 BFGS: 14 16:16:44 -15.997097 0.7936 BFGS: 15 16:16:44 -16.050353 0.6734 BFGS: 16 16:16:44 -16.094882 0.5026 BFGS: 17 16:16:44 -16.138123 0.4127 BFGS: 18 16:16:44 -16.175156 0.3704 BFGS: 19 16:16:44 -16.192009 0.2567 BFGS: 20 16:16:44 -16.195961 0.1553 BFGS: 21 16:16:44 -16.197359 0.1114 BFGS: 22 16:16:44 -16.198330 0.1125 BFGS: 23 16:16:44 -16.200766 0.0782 BFGS: 24 16:16:44 -16.202984 0.0909 BFGS: 25 16:16:44 -16.204510 0.1236 BFGS: 26 16:16:44 -16.205580 0.1249 BFGS: 27 16:16:44 -16.207737 0.1960 BFGS: 28 16:16:44 -16.213759 0.3500 BFGS: 29 16:16:44 -16.220259 0.4683 BFGS: 30 16:16:44 -16.228174 0.5640 BFGS: 31 16:16:44 -16.236979 0.6480 BFGS: 32 16:16:44 -16.246942 0.7184 BFGS: 33 16:16:44 -16.258094 0.7780 BFGS: 34 16:16:44 -16.270846 0.8242 BFGS: 35 16:16:44 -16.284176 0.8667 BFGS: 36 16:16:44 -16.298598 0.9014 BFGS: 37 16:16:45 -16.314021 0.9292 BFGS: 38 16:16:45 -16.330389 0.9510 BFGS: 39 16:16:45 -16.347656 0.9670 BFGS: 40 16:16:45 -16.365802 0.9772 BFGS: 41 16:16:45 -16.384806 0.9815 BFGS: 42 16:16:45 -16.404627 0.9802 BFGS: 43 16:16:45 -16.425176 0.9739 BFGS: 44 16:16:45 -16.446308 0.9634 BFGS: 45 16:16:45 -16.467859 0.9498 BFGS: 46 16:16:45 -16.489750 0.9333 BFGS: 47 16:16:45 -16.511746 0.9149 BFGS: 48 16:16:45 -16.533853 0.8945 BFGS: 49 16:16:45 -16.555946 0.8720 BFGS: 50 16:16:45 -16.577945 0.8479 BFGS: 51 16:16:45 -16.599749 0.8223 BFGS: 52 16:16:45 -16.621285 0.7954 BFGS: 53 16:16:45 -16.642465 0.7672 BFGS: 54 16:16:45 -16.663225 0.7380 BFGS: 55 16:16:45 -16.683486 0.7078 BFGS: 56 16:16:45 -16.703199 0.6767 BFGS: 57 16:16:45 -16.722287 0.6448 BFGS: 58 16:16:45 -16.740719 0.6121 BFGS: 59 16:16:45 -16.758409 0.5787 BFGS: 60 16:16:45 -16.774957 0.5480 BFGS: 61 16:16:45 -16.791107 0.5124 BFGS: 62 16:16:45 -16.806427 0.4748 BFGS: 63 16:16:45 -16.820933 0.4384 BFGS: 64 16:16:45 -16.834029 0.4015 BFGS: 65 16:16:45 -16.846696 0.3625 BFGS: 66 16:16:45 -16.857572 0.3253 BFGS: 67 16:16:45 -16.867924 0.2842 BFGS: 68 16:16:45 -16.876374 0.2470 BFGS: 69 16:16:45 -16.884176 0.2028 BFGS: 70 16:16:45 -16.890243 0.1629 BFGS: 71 16:16:45 -16.895147 0.1154 BFGS: 72 16:16:45 -16.898231 0.0727 BFGS: 73 16:16:45 -16.899721 0.0283 BFGS: 74 16:16:45 -16.899808 0.0123 BFGS: 75 16:16:45 -16.899872 0.0071 BFGS: 76 16:16:45 -16.899924 0.0018 BFGS: 77 16:16:45 -16.899926 0.0007 BFGS: 78 16:16:45 -16.899926 0.0001 BFGS: 79 16:16:45 -16.899926 0.0000 BFGS: 80 16:16:46 -16.899926 0.0000 BFGS: 81 16:16:46 -16.899926 0.0000 BFGS: 82 16:16:46 -16.899926 0.0000 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.