element(s): ['C'] AFLOW prototype label: A_hP2_191_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.4677', '1.6162824'] Parameter values for parameter set 1: ['2.4647', '1.3417049'] model name: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]] ========================================= Step Time Energy fmax BFGS: 0 14:43:04 -14.776153 0.3259 BFGS: 1 14:43:04 -14.778799 0.1914 BFGS: 2 14:43:04 -14.780610 0.1217 BFGS: 3 14:43:04 -14.780856 0.1207 BFGS: 4 14:43:04 -14.785788 0.1315 BFGS: 5 14:43:04 -14.789351 0.1608 BFGS: 6 14:43:04 -14.791252 0.1211 BFGS: 7 14:43:04 -14.791648 0.0510 BFGS: 8 14:43:04 -14.791738 0.0006 BFGS: 9 14:43:04 -14.791738 0.0000 BFGS: 10 14:43:04 -14.791738 0.0000 BFGS: 11 14:43:04 -14.791738 0.0000 Minimization converged after 11 steps. Maximum force component: 8.234815361251043e-32 eV/Angstrom Maximum stress component: 2.3188441044319227e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 7.55103526e-36]] cellpar = Cell([[2.4555707478270046, -1.0155992053531501e-17, -8.914516004915413e-39], [-1.2277853739135023, 2.1265866484081366, 1.6578832325866861e-37], [-2.7357235552512274e-36, 1.4548514046100815e-36, 3.668358449280334]]) forces = [[ 8.23481536e-32 -2.83276359e-33 -8.17054917e-52] [-8.23481536e-32 2.83276359e-33 4.08527459e-52]] stress = [-2.31884410e-13 -2.31884410e-13 1.97495652e-13 2.30427597e-48 5.99343807e-49 -3.81479975e-29] energy per atom = -7.395869084570115 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]] ========================================= Step Time Energy fmax BFGS: 0 14:43:05 -14.760764 0.3238 BFGS: 1 14:43:05 -14.762654 0.3153 BFGS: 2 14:43:05 -14.772470 0.2867 BFGS: 3 14:43:05 -14.776420 0.3287 BFGS: 4 14:43:05 -14.784546 0.2786 BFGS: 5 14:43:05 -14.790104 0.1429 BFGS: 6 14:43:05 -14.791702 0.0170 BFGS: 7 14:43:05 -14.791737 0.0012 BFGS: 8 14:43:05 -14.791738 0.0013 BFGS: 9 14:43:05 -14.791738 0.0004 BFGS: 10 14:43:05 -14.791738 0.0000 BFGS: 11 14:43:05 -14.791738 0.0000 BFGS: 12 14:43:05 -14.791738 0.0000 BFGS: 13 14:43:05 -14.791738 0.0000 Minimization converged after 13 steps. Maximum force component: 1.6142531357498097e-30 eV/Angstrom Maximum stress component: 2.0619305351470162e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 1.84118415e-35]] cellpar = Cell([[2.4555707477442574, 2.3769888623670697e-18, 2.5666028016457293e-37], [-1.2277853738721287, 2.1265866483364766, 4.633655051289733e-36], [-3.78034444258185e-37, -1.832714538553021e-35, 3.6683584494114525]]) forces = [[-3.22850627e-31 -3.12518931e-49 -3.37448768e-68] [-1.61425314e-30 1.11838738e-30 -8.17054917e-52]] stress = [-2.06193054e-10 -2.06193054e-10 4.18223614e-12 -1.08033706e-45 -3.58298053e-47 1.03323177e-25] energy per atom = -7.395869084570116 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0