element(s): ['In', 'P'] 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: ['5.5172'] model name: Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['In', 'P'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[5.5172, 0, 0], [0, 5.5172, 0], [0, 0, 5.5172]] ========================================= Step Time Energy fmax BFGS: 0 11:11:45 -26.135503 0.516665 BFGS: 1 11:11:45 -26.146682 0.493124 BFGS: 2 11:11:45 -26.209044 0.340235 BFGS: 3 11:11:45 -26.249285 0.197989 BFGS: 4 11:11:45 -26.268919 0.065302 BFGS: 5 11:11:45 -26.271435 0.003202 BFGS: 6 11:11:45 -26.271441 0.000054 BFGS: 7 11:11:45 -26.271441 0.000000 BFGS: 8 11:11:45 -26.271441 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.907799509499276e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['In', 'In', 'In', 'In', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.63718867e-49 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] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [1.62225547e-67 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.643598617214261, 5.909404850729156e-32, 2.551341436869734e-33], [3.3535208555965786e-33, 5.643598617214261, 1.5410653905644253e-17], [3.697424441039522e-32, 1.541065390564424e-17, 5.643598617214261]]) 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 = [-2.90779951e-14 -2.90779951e-14 -2.90779951e-14 -8.53441628e-31 1.10858675e-34 5.22066620e-51] energy per atom = -3.2839301225476656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0