element(s): ['C', 'Pd'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4255'] model name: MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.4255, 0, 0], [0, 4.4255, 0], [0, 0, 4.4255]] ========================================= Step Time Energy fmax BFGS: 0 14:21:09 -35.818943 2.1409 BFGS: 1 14:21:09 -36.000390 1.8173 BFGS: 2 14:21:09 -36.235631 1.3271 BFGS: 3 14:21:09 -36.400771 0.8820 BFGS: 4 14:21:09 -36.502338 0.4789 BFGS: 5 14:21:09 -36.546386 0.1146 BFGS: 6 14:21:09 -36.549256 0.0076 BFGS: 7 14:21:09 -36.549269 0.0001 BFGS: 8 14:21:09 -36.549269 0.0000 BFGS: 9 14:21:09 -36.549269 0.0000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.926712433053606e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.68852819e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [3.74928574e-50 3.37705637e-34 5.00000000e-01]] cellpar = Cell([[4.562387431627298, 5.082907630943348e-33, 1.6721358916097103e-32], [4.4993613843494424e-33, 4.562387431627298, 1.0840954388403702e-17], [2.0796728454399567e-33, 1.0840954388403705e-17, 4.562387431627298]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.92671243e-13 -2.92671243e-13 -2.92671243e-13 -5.38249542e-29 -3.45424334e-34 -5.47151135e-50] energy per atom = -4.568658619728496 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0