element(s): ['Cd', 'Te', 'Zn'] AFLOW prototype label: AB2C_tI16_122_b_d_a Parameter names: ['a', 'c/a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3869', '1.9785655', '0.77600184'] model name: Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te', 'Zn'] representative atom coordinates = [[0. 0. 0.5 ] [0.77600184 0.25 0.125 ] [0. 0. 0. ]] spacegroup = 122 cell = [[6.3869, 0, 0], [0, 6.3869, 0], [0, 0, 12.6369]] ========================================= Step Time Energy fmax BFGS: 0 14:11:27 -36.184349 0.8239 BFGS: 1 14:11:27 -36.261170 0.7127 BFGS: 2 14:11:27 -36.468276 0.2389 BFGS: 3 14:11:27 -36.501103 0.2102 BFGS: 4 14:11:27 -36.503122 0.2028 BFGS: 5 14:11:27 -36.522711 0.1097 BFGS: 6 14:11:27 -36.533234 0.0721 BFGS: 7 14:11:27 -36.535726 0.0278 BFGS: 8 14:11:27 -36.536062 0.0069 BFGS: 9 14:11:27 -36.536074 0.0085 BFGS: 10 14:11:27 -36.536077 0.0090 BFGS: 11 14:11:27 -36.536084 0.0100 BFGS: 12 14:11:27 -36.536099 0.0109 BFGS: 13 14:11:27 -36.536133 0.0109 BFGS: 14 14:11:27 -36.536180 0.0084 BFGS: 15 14:11:27 -36.536217 0.0036 BFGS: 16 14:11:27 -36.536229 0.0012 BFGS: 17 14:11:27 -36.536230 0.0001 BFGS: 18 14:11:27 -36.536230 0.0000 BFGS: 19 14:11:27 -36.536230 0.0000 BFGS: 20 14:11:27 -36.536230 0.0000 BFGS: 21 14:11:27 -36.536230 0.0000 Minimization converged after 21 steps. Maximum force component: 9.099183866801159e-11 eV/Angstrom Maximum stress component: 3.8705574691838926e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.60337446e-33 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.08148830e-33 5.00000000e-01 7.50000000e-01] [7.89461036e-01 2.50000000e-01 1.25000000e-01] [2.10538964e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.10538964e-01 8.75000000e-01] [7.50000000e-01 7.89461036e-01 8.75000000e-01] [7.10538964e-01 2.50000000e-01 6.25000000e-01] [2.89461036e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 7.10538964e-01 3.75000000e-01] [2.50000000e-01 2.89461036e-01 3.75000000e-01] [6.69391492e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.22523017e-33 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[6.445097703636136, -2.6966914280962305e-39, 6.913961012340271e-43], [-7.246737519265695e-38, 6.445097703636137, -1.9981542427076233e-18], [-7.295332460016504e-39, -3.947080580093033e-18, 12.777391044823474]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.58883925e-31 -4.86515244e-50 1.57493504e-31] [ 8.99219151e-71 4.86515244e-50 -1.57493504e-31] [-1.58883925e-31 3.72384200e-33 6.29974017e-31] [-9.09918387e-11 1.58883925e-31 -6.29974017e-31] [ 9.09918387e-11 -2.38325888e-31 7.38972188e-50] [ 6.85186928e-31 9.09918387e-11 -2.72649649e-29] [ 4.76651776e-31 -9.09918387e-11 2.93517538e-29] [ 9.09918387e-11 -1.58883925e-31 4.92680663e-50] [-9.09918387e-11 2.78046869e-31 -6.29974017e-31] [ 7.94419626e-31 9.09918387e-11 -2.81705525e-29] [-3.97209813e-31 -9.09918387e-11 2.88792733e-29] [-7.94419626e-32 9.73030487e-50 -3.14987008e-31] [ 1.79843830e-70 9.73030487e-50 -3.14987008e-31] [-1.79843830e-70 -9.73030487e-50 3.14987008e-31] [ 2.66770851e-70 -3.97209813e-32 3.14987008e-31]] stress = [ 3.87055747e-12 3.87055747e-12 -1.52928847e-12 2.77087146e-28 -1.19739862e-33 1.30611226e-49] energy per atom = -2.283514368324748 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0