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: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_001 ==== 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 16:14:21 -29.492329 0.342497 BFGS: 1 16:14:21 -29.495655 0.272356 BFGS: 2 16:14:21 -29.502305 0.145242 BFGS: 3 16:14:21 -29.502644 0.145198 BFGS: 4 16:14:21 -29.509920 0.143285 BFGS: 5 16:14:21 -29.517027 0.139556 BFGS: 6 16:14:21 -29.523888 0.133711 BFGS: 7 16:14:21 -29.530395 0.125391 BFGS: 8 16:14:21 -29.536416 0.114180 BFGS: 9 16:14:21 -29.541797 0.099606 BFGS: 10 16:14:21 -29.546355 0.081140 BFGS: 11 16:14:21 -29.549881 0.058186 BFGS: 12 16:14:21 -29.552134 0.030090 BFGS: 13 16:14:21 -29.552833 0.004045 BFGS: 14 16:14:21 -29.552843 0.001879 BFGS: 15 16:14:21 -29.552844 0.000717 BFGS: 16 16:14:21 -29.552844 0.000010 BFGS: 17 16:14:21 -29.552844 0.000000 BFGS: 18 16:14:21 -29.552844 0.000000 Minimization converged after 18 steps. Maximum force component: 1.9369701085748123e-30 eV/Angstrom Maximum stress component: 2.3522184690159857e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[5.12307377e-36 0.00000000e+00 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.4554013207589995, -2.5754634583547926e-19, 5.1885848009270855e-34], [-1.2277006603794998, 2.126439920263157, 1.0377507383493117e-33], [1.5971528898937976e-33, 4.6062986235839976e-33, 7.269024776455292]]) forces = [[ 1.93697011e-30 -1.11831021e-30 -2.72889211e-64] [-9.68485054e-31 2.79577553e-31 -3.41044898e-65] [ 4.10133944e-67 1.18285446e-66 1.86661766e-33] [ 4.84242527e-31 -5.59155107e-31 -2.38771398e-64]] stress = [ 2.35221847e-10 2.35221847e-10 -3.95672812e-11 2.65809158e-33 9.20789932e-34 3.26389141e-26] energy per atom = -7.3882109349739125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0