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 14:11:28 -36.395138 0.4649 BFGS: 1 14:11:28 -36.403913 0.4568 BFGS: 2 14:11:28 -36.462026 0.3937 BFGS: 3 14:11:28 -36.507104 0.3283 BFGS: 4 14:11:28 -36.540039 0.2605 BFGS: 5 14:11:28 -36.562037 0.1904 BFGS: 6 14:11:28 -36.574937 0.1646 BFGS: 7 14:11:28 -36.581581 0.1671 BFGS: 8 14:11:28 -36.587404 0.1381 BFGS: 9 14:11:28 -36.594835 0.0696 BFGS: 10 14:11:28 -36.596994 0.0575 BFGS: 11 14:11:28 -36.597325 0.0441 BFGS: 12 14:11:28 -36.597368 0.0409 BFGS: 13 14:11:28 -36.597493 0.0343 BFGS: 14 14:11:28 -36.597758 0.0277 BFGS: 15 14:11:28 -36.598320 0.0333 BFGS: 16 14:11:28 -36.599127 0.0308 BFGS: 17 14:11:28 -36.599760 0.0168 BFGS: 18 14:11:28 -36.599961 0.0057 BFGS: 19 14:11:28 -36.599982 0.0008 BFGS: 20 14:11:28 -36.599983 0.0000 BFGS: 21 14:11:28 -36.599983 0.0000 BFGS: 22 14:11:28 -36.599983 0.0000 BFGS: 23 14:11:28 -36.599983 0.0000 Minimization converged after 23 steps. Maximum force component: 4.854355486622404e-10 eV/Angstrom Maximum stress component: 2.5285204253887655e-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([[6.241764702385074, -1.2057670166808595e-37, 4.746088626949477e-40], [1.4269202740383624e-37, 6.241764702385075, 9.929451475520393e-18], [-2.0444477445497267e-51, 1.9404214699524503e-17, 12.535509724757407]]) forces = [[-1.92339225e-32 3.71555649e-70 -1.46250147e-72] [-7.69356899e-32 -2.39175412e-49 -1.54512087e-31] [-2.19851879e-70 -9.61696124e-33 -1.52987423e-50] [-9.61696124e-32 1.85777824e-69 -7.31250736e-72] [ 4.85435549e-10 -4.61614139e-31 2.51082141e-31] [-4.85435549e-10 -2.30807070e-31 -7.72560434e-32] [ 1.92339225e-31 -4.85435549e-10 -7.72080417e-28] [-7.69356899e-32 4.85435549e-10 7.71925905e-28] [-4.85435549e-10 -1.53871380e-31 -2.81691236e-49] [ 4.85435549e-10 7.69356899e-32 -1.54512087e-31] [-8.07824744e-31 -4.85435549e-10 -7.72543954e-28] [-2.30807070e-31 4.85435549e-10 7.72080417e-28] [-9.61696124e-32 1.85777824e-69 -7.31250736e-72] [-1.53871380e-31 2.97244519e-69 -1.17000118e-71] [ 1.53871380e-31 9.61696124e-33 1.52987423e-50] [-1.15403535e-31 2.22933389e-69 -8.77500884e-72]] stress = [-3.91216011e-12 -3.91216011e-12 -2.52852043e-11 3.79398586e-28 1.26026262e-33 -1.75624826e-50] 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