element(s): ['C'] AFLOW prototype label: A_hP12_194_e2f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.18686753] [0.33333333 0.66666667 0.52076763] [0.33333333 0.66666667 0.6450971 ]] spacegroup = 194 cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]] ========================================= Step Time Energy fmax BFGS: 0 14:31:48 -85.757938 1.9756 BFGS: 1 14:31:48 -85.920903 1.9188 BFGS: 2 14:31:48 -86.199401 1.8184 BFGS: 3 14:31:48 -86.464396 1.7275 BFGS: 4 14:31:48 -86.715503 1.6351 BFGS: 5 14:31:48 -86.952139 1.5378 BFGS: 6 14:31:48 -87.173369 1.4358 BFGS: 7 14:31:48 -87.378819 1.3294 BFGS: 8 14:31:48 -87.568018 1.2185 BFGS: 9 14:31:48 -87.740429 1.1031 BFGS: 10 14:31:48 -87.895464 0.9833 BFGS: 11 14:31:48 -88.032501 0.8590 BFGS: 12 14:31:49 -88.150895 0.7301 BFGS: 13 14:31:49 -88.249976 0.5966 BFGS: 14 14:31:49 -88.329057 0.4584 BFGS: 15 14:31:49 -88.387431 0.3227 BFGS: 16 14:31:49 -88.424297 0.1831 BFGS: 17 14:31:49 -88.439051 0.0394 BFGS: 18 14:31:49 -88.439350 0.0160 BFGS: 19 14:31:49 -88.439369 0.0156 BFGS: 20 14:31:49 -88.439449 0.0149 BFGS: 21 14:31:49 -88.439457 0.0151 BFGS: 22 14:31:49 -88.439607 0.0158 BFGS: 23 14:31:49 -88.439752 0.0177 BFGS: 24 14:31:49 -88.439922 0.0195 BFGS: 25 14:31:49 -88.439986 0.0119 BFGS: 26 14:31:49 -88.439999 0.0041 BFGS: 27 14:31:49 -88.440000 0.0010 BFGS: 28 14:31:49 -88.440000 0.0002 BFGS: 29 14:31:49 -88.440000 0.0000 BFGS: 30 14:31:49 -88.440000 0.0000 BFGS: 31 14:31:49 -88.440000 0.0000 BFGS: 32 14:31:49 -88.440000 0.0000 BFGS: 33 14:31:49 -88.440000 0.0000 BFGS: 34 14:31:49 -88.440000 0.0000 Minimization converged after 34 steps. Maximum force component: 8.92085036396928e-09 eV/Angstrom Maximum stress component: 1.727288024794704e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 1.48803091e-34 1.87500000e-01] [0.00000000e+00 0.00000000e+00 6.87500000e-01] [9.96468469e-35 0.00000000e+00 8.12500000e-01] [0.00000000e+00 3.15756823e-35 3.12500000e-01] [3.33333333e-01 6.66666667e-01 5.20833333e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-02] [6.66666667e-01 3.33333333e-01 4.79166667e-01] [3.33333333e-01 6.66666667e-01 9.79166667e-01] [3.33333333e-01 6.66666667e-01 6.45833333e-01] [6.66666667e-01 3.33333333e-01 1.45833333e-01] [6.66666667e-01 3.33333333e-01 3.54166667e-01] [3.33333333e-01 6.66666667e-01 8.54166667e-01]] cellpar = Cell([[2.3511300520174947, 1.5421445041085017e-17, -1.4792033118495584e-28], [-1.1755650260087473, 2.036138352648179, -2.958406625140292e-28], [-7.28313070084809e-28, -2.1024587346835926e-27, 11.518137880409157]]) forces = [[-3.86404512e-32 6.69246193e-32 8.92085036e-09] [ 7.30529725e-32 7.31842997e-33 8.92085036e-09] [ 1.93205076e-32 -3.34614955e-32 -8.92085036e-09] [-3.38093371e-32 -8.36415259e-33 -8.92085036e-09] [-1.73879296e-31 -1.00388804e-31 -3.10630035e-09] [-2.51159070e-31 3.34636908e-32 -3.10630035e-09] [-1.73879688e-31 1.67315052e-31 3.10630035e-09] [-5.79600271e-32 2.34241300e-31 3.10630035e-09] [ 2.20972392e-31 -1.15027936e-31 -8.50161488e-09] [-1.44899039e-31 1.67331138e-32 -8.50161488e-09] [-1.25580171e-31 1.33850943e-31 8.50161488e-09] [ 1.83538926e-31 -5.01962376e-32 8.50161488e-09]] stress = [ 1.11144079e-11 1.11144079e-11 -1.72728802e-10 1.55451684e-33 2.95749858e-34 -7.64192813e-28] energy per atom = -7.370000000085395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0