element(s): ['Al', 'Au'] AFLOW prototype label: AB4_cP20_198_a_ab Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0081', '0.6867471', '0.066527384', '0.13602861', '0.19842063', '0.46440369'] model name: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Au', 'Au'] representative atom coordinates = [[0.6867471 0.6867471 0.6867471 ] [0.06652738 0.06652738 0.06652738] [0.13602861 0.19842063 0.46440369]] spacegroup = 198 cell = [[7.0081, 0, 0], [0, 7.0081, 0], [0, 0, 7.0081]] ========================================= Step Time Energy fmax BFGS: 0 09:20:10 -78.321724 0.1183 BFGS: 1 09:20:10 -78.324475 0.1076 BFGS: 2 09:20:10 -78.342191 0.1110 BFGS: 3 09:20:10 -78.345382 0.1203 BFGS: 4 09:20:10 -78.354235 0.1308 BFGS: 5 09:20:10 -78.361196 0.1132 BFGS: 6 09:20:10 -78.367094 0.0706 BFGS: 7 09:20:10 -78.368138 0.0542 BFGS: 8 09:20:10 -78.368900 0.0542 BFGS: 9 09:20:10 -78.369586 0.0515 BFGS: 10 09:20:10 -78.370978 0.0362 BFGS: 11 09:20:10 -78.371913 0.0187 BFGS: 12 09:20:10 -78.372175 0.0172 BFGS: 13 09:20:10 -78.372236 0.0185 BFGS: 14 09:20:10 -78.372306 0.0186 BFGS: 15 09:20:10 -78.372419 0.0160 BFGS: 16 09:20:10 -78.372518 0.0083 BFGS: 17 09:20:10 -78.372557 0.0065 BFGS: 18 09:20:10 -78.372572 0.0053 BFGS: 19 09:20:10 -78.372583 0.0045 BFGS: 20 09:20:11 -78.372603 0.0037 BFGS: 21 09:20:11 -78.372618 0.0029 BFGS: 22 09:20:11 -78.372625 0.0023 BFGS: 23 09:20:11 -78.372626 0.0019 BFGS: 24 09:20:11 -78.372627 0.0015 BFGS: 25 09:20:11 -78.372629 0.0013 BFGS: 26 09:20:11 -78.372631 0.0011 BFGS: 27 09:20:11 -78.372633 0.0006 BFGS: 28 09:20:11 -78.372634 0.0002 BFGS: 29 09:20:11 -78.372634 0.0000 BFGS: 30 09:20:11 -78.372634 0.0000 BFGS: 31 09:20:11 -78.372634 0.0000 BFGS: 32 09:20:11 -78.372634 0.0000 BFGS: 33 09:20:11 -78.372634 0.0000 Minimization converged after 33 steps. Maximum force component: 1.1349007763111825e-09 eV/Angstrom Maximum stress component: 1.2527951403179488e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au'] basis = [[0.69389494 0.69389494 0.69389494] [0.80610506 0.30610506 0.19389494] [0.30610506 0.19389494 0.80610506] [0.19389494 0.80610506 0.30610506] [0.0673048 0.0673048 0.0673048 ] [0.4326952 0.9326952 0.5673048 ] [0.9326952 0.5673048 0.4326952 ] [0.5673048 0.4326952 0.9326952 ] [0.12835219 0.19994151 0.45947092] [0.37164781 0.80005849 0.95947092] [0.87164781 0.69994151 0.04052908] [0.62835219 0.30005849 0.54052908] [0.45947092 0.12835219 0.19994151] [0.95947092 0.37164781 0.80005849] [0.04052908 0.87164781 0.69994151] [0.54052908 0.62835219 0.30005849] [0.19994151 0.45947092 0.12835219] [0.80005849 0.95947092 0.37164781] [0.69994151 0.04052908 0.87164781] [0.30005849 0.54052908 0.62835219]] cellpar = Cell([7.025710807325597, 7.025710807325597, 7.025710807325597]) forces = [[-5.15513860e-12 -5.15513860e-12 -5.15513860e-12] [ 5.15513860e-12 5.15513860e-12 -5.15513860e-12] [ 5.15513860e-12 -5.15513860e-12 5.15513860e-12] [-5.15513860e-12 5.15513860e-12 5.15513860e-12] [-3.04270173e-11 -3.04270173e-11 -3.04270173e-11] [ 3.04270173e-11 3.04270173e-11 -3.04270173e-11] [ 3.04270173e-11 -3.04270173e-11 3.04270173e-11] [-3.04270173e-11 3.04270173e-11 3.04270173e-11] [-2.22673367e-10 -7.48137556e-10 1.13490078e-09] [ 2.22673367e-10 7.48137556e-10 1.13490078e-09] [ 2.22673367e-10 -7.48137556e-10 -1.13490078e-09] [-2.22673367e-10 7.48137556e-10 -1.13490078e-09] [ 1.13490078e-09 -2.22673367e-10 -7.48137556e-10] [ 1.13490078e-09 2.22673367e-10 7.48137556e-10] [-1.13490078e-09 2.22673367e-10 -7.48137556e-10] [-1.13490078e-09 -2.22673367e-10 7.48137556e-10] [-7.48137556e-10 1.13490078e-09 -2.22673367e-10] [ 7.48137556e-10 1.13490078e-09 2.22673367e-10] [-7.48137556e-10 -1.13490078e-09 2.22673367e-10] [ 7.48137556e-10 -1.13490078e-09 -2.22673367e-10]] stress = [-1.25279514e-10 -1.25279514e-10 -1.25279514e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.918631688801849 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0