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 20:15:54 -38.632836 1.138563 BFGS: 1 20:15:54 -38.685845 1.033536 BFGS: 2 20:15:54 -38.815361 0.687353 BFGS: 3 20:15:54 -38.890187 0.303874 BFGS: 4 20:15:54 -38.906817 0.028377 BFGS: 5 20:15:54 -38.906956 0.001022 BFGS: 6 20:15:54 -38.906956 0.000003 BFGS: 7 20:15:54 -38.906956 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.5233510061463437e-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] [0.00000000e+00 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 4.89402073e-51 0.00000000e+00] [9.78804147e-51 5.00000000e-01 0.00000000e+00] [4.89402073e-51 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.36902883021996, 2.3960138638996454e-34, -2.703365219763366e-34], [-4.6690471131143864e-34, 4.36902883021996, 1.1042365847139991e-21], [3.6087014713187263e-34, 1.1042365847130004e-21, 4.36902883021996]]) 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 = [-3.52335101e-11 -3.52335101e-11 -3.52335101e-11 -1.69432455e-27 -1.07621586e-34 -8.42713806e-51] energy per atom = -4.863369483813557 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0