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_2013_CdZnTe__SM_010061267051_000 ==== 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 13:58:05 -36.395138 0.464941 BFGS: 1 13:58:06 -36.403913 0.456762 BFGS: 2 13:58:06 -36.462026 0.393739 BFGS: 3 13:58:06 -36.507104 0.328318 BFGS: 4 13:58:06 -36.540039 0.260530 BFGS: 5 13:58:06 -36.562037 0.190363 BFGS: 6 13:58:07 -36.574937 0.164616 BFGS: 7 13:58:07 -36.581581 0.167120 BFGS: 8 13:58:07 -36.587404 0.138069 BFGS: 9 13:58:08 -36.594835 0.069618 BFGS: 10 13:58:08 -36.596994 0.057518 BFGS: 11 13:58:08 -36.597325 0.044129 BFGS: 12 13:58:09 -36.597368 0.040937 BFGS: 13 13:58:09 -36.597493 0.034272 BFGS: 14 13:58:09 -36.597758 0.027681 BFGS: 15 13:58:09 -36.598320 0.033317 BFGS: 16 13:58:09 -36.599127 0.030802 BFGS: 17 13:58:09 -36.599760 0.016820 BFGS: 18 13:58:09 -36.599961 0.005698 BFGS: 19 13:58:09 -36.599982 0.000849 BFGS: 20 13:58:09 -36.599983 0.000048 BFGS: 21 13:58:09 -36.599983 0.000003 BFGS: 22 13:58:09 -36.599983 0.000000 BFGS: 23 13:58:10 -36.599983 0.000000 Minimization converged after 23 steps. Maximum force component: 4.854380159057386e-10 eV/Angstrom Maximum stress component: 2.5285427028470927e-11 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 = [[0. 0. 0.5 ] [0.5 0. 0.25 ] [0.5 0.5 0. ] [0. 0.5 0.75 ] [0.77335425 0.25 0.125 ] [0.22664575 0.75 0.125 ] [0.25 0.22664575 0.875 ] [0.75 0.77335425 0.875 ] [0.72664575 0.25 0.625 ] [0.27335425 0.75 0.625 ] [0.75 0.72664575 0.375 ] [0.25 0.27335425 0.375 ] [0. 0. 0. ] [0.5 0. 0.75 ] [0.5 0.5 0.5 ] [0. 0.5 0.25 ]] cellpar = Cell([[6.241764702385075, -4.320244940175958e-38, -2.5052786935827585e-40], [3.5915816407396294e-37, 6.2417647023850735, 5.240017886933337e-18], [-3.0461186382658564e-38, 1.027934206510496e-17, 12.535509724757402]]) forces = [[ 1.53871380e-31 -3.36593643e-32 1.54512087e-31] [ 2.69274915e-31 -9.61696124e-33 -8.07352589e-51] [-7.69356899e-32 5.32511302e-70 3.08799440e-72] [ 2.30807070e-31 3.80108020e-49 4.63536260e-31] [ 4.85438016e-10 -9.61696124e-33 6.18048347e-31] [-4.85438016e-10 7.69356899e-32 3.09024173e-31] [-2.40424031e-32 -4.85438016e-10 -4.07066066e-28] [ 2.79326496e-47 4.85438016e-10 4.07529602e-28] [-4.85438016e-10 3.84678449e-32 5.17782971e-50] [ 4.85438016e-10 -3.84678449e-32 2.31768130e-31] [ 1.53871380e-31 -4.85438016e-10 -4.07452346e-28] [-7.69356899e-32 4.85438016e-10 4.07606858e-28] [-1.53871380e-31 -9.50270049e-50 -1.15884065e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.10674154e-69 1.92339225e-32 1.61470518e-50] [-7.69356899e-32 5.32511302e-70 3.08799440e-72]] stress = [-3.91232471e-12 -3.91232471e-12 -2.52854270e-11 7.16267384e-27 1.26026262e-33 -3.51540954e-49] energy per atom = -2.2874989134045487 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0