element(s): ['C', 'Pt'] 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: ['4.454'] model name: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.454, 0, 0], [0, 4.454, 0], [0, 0, 4.454]] ========================================= Step Time Energy fmax BFGS: 0 14:21:09 -38.632836 1.1386 BFGS: 1 14:21:09 -38.685845 1.0335 BFGS: 2 14:21:09 -38.815361 0.6874 BFGS: 3 14:21:09 -38.890187 0.3039 BFGS: 4 14:21:09 -38.906817 0.0284 BFGS: 5 14:21:09 -38.906956 0.0010 BFGS: 6 14:21:09 -38.906956 0.0000 BFGS: 7 14:21:09 -38.906956 0.0000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.523438623752116e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.95760829e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 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] [1.95760829e-50 5.00000000e-01 0.00000000e+00] [1.11388884e-70 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.369028830219959, 1.8871663131192717e-33, 1.672448020962083e-32], [1.413126875432453e-33, 4.369028830219959, 1.3799769571740473e-20], [1.42413816659801e-33, 1.3799769571755513e-20, 4.369028830219959]]) 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 = [-3.52343862e-11 -3.52343862e-11 -3.52343862e-11 -7.68986115e-27 -6.77150084e-60 4.55483697e-60] energy per atom = -4.863369483813558 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0