element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:22:17 -29.606437 0.2642 BFGS: 1 15:22:17 -29.608231 0.2111 BFGS: 2 15:22:17 -29.611382 0.0017 BFGS: 3 15:22:17 -29.611382 0.0000 BFGS: 4 15:22:17 -29.611382 0.0000 Minimization converged after 4 steps. Maximum force component: 1.0091607576826934e-31 eV/Angstrom Maximum stress component: 1.2283843626488762e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[8.02446321e-36 2.44894656e-40 2.50000000e-01] [0.00000000e+00 2.03691819e-35 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.456185421190223, 1.6404865012248286e-18, 1.7513097469988324e-54], [-1.2280927105951116, 2.1271189711557135, -1.7513096847676697e-54], [2.377229236103123e-47, -1.3724939393895876e-47, 8.333199999999998]]) forces = [[-1.00916076e-031 3.49583541e-032 -8.63462360e-086] [ 1.13530585e-032 -1.96640742e-032 1.19944867e-077] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 6.84338413e-125 -3.95102967e-125 2.39889733e-077]] stress = [ 1.22838436e-010 1.22838436e-010 2.66576527e-105 2.02317248e-058 -3.50423753e-058 6.03384210e-027] energy per atom = -7.402845523106752 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0