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 17:48:11 -85.757938 1.975593 BFGS: 1 17:48:11 -85.920903 1.918788 BFGS: 2 17:48:11 -86.199401 1.818447 BFGS: 3 17:48:11 -86.464396 1.727490 BFGS: 4 17:48:11 -86.715503 1.635090 BFGS: 5 17:48:11 -86.952139 1.537753 BFGS: 6 17:48:11 -87.173369 1.435827 BFGS: 7 17:48:11 -87.378819 1.329388 BFGS: 8 17:48:11 -87.568018 1.218482 BFGS: 9 17:48:11 -87.740429 1.103124 BFGS: 10 17:48:11 -87.895464 0.983303 BFGS: 11 17:48:11 -88.032501 0.858984 BFGS: 12 17:48:11 -88.150895 0.730111 BFGS: 13 17:48:11 -88.249976 0.596608 BFGS: 14 17:48:11 -88.329057 0.458382 BFGS: 15 17:48:11 -88.387431 0.322700 BFGS: 16 17:48:11 -88.424297 0.183084 BFGS: 17 17:48:11 -88.439051 0.039413 BFGS: 18 17:48:11 -88.439350 0.015996 BFGS: 19 17:48:11 -88.439369 0.015557 BFGS: 20 17:48:11 -88.439449 0.014940 BFGS: 21 17:48:11 -88.439457 0.015086 BFGS: 22 17:48:11 -88.439607 0.015785 BFGS: 23 17:48:11 -88.439752 0.017678 BFGS: 24 17:48:11 -88.439922 0.019466 BFGS: 25 17:48:11 -88.439986 0.011902 BFGS: 26 17:48:11 -88.439999 0.004108 BFGS: 27 17:48:11 -88.440000 0.001007 BFGS: 28 17:48:11 -88.440000 0.000217 BFGS: 29 17:48:11 -88.440000 0.000026 BFGS: 30 17:48:11 -88.440000 0.000007 BFGS: 31 17:48:11 -88.440000 0.000003 BFGS: 32 17:48:11 -88.440000 0.000001 BFGS: 33 17:48:11 -88.440000 0.000000 BFGS: 34 17:48:11 -88.440000 0.000000 Minimization converged after 34 steps. Maximum force component: 8.920826966019037e-09 eV/Angstrom Maximum stress component: 1.727301055442387e-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 0.00000000e+00 1.87500000e-01] [0.00000000e+00 0.00000000e+00 6.87500000e-01] [1.06879766e-34 2.15437185e-34 8.12500000e-01] [2.37036577e-35 1.86933406e-34 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([[2.351130052017496, 2.0688882912961936e-17, 3.2874902999462014e-29], [-1.175565026008748, 2.0361383526481793, 6.574980576196084e-29], [1.618656555151244e-28, 4.672659026939866e-28, 11.518137880409151]]) forces = [[-4.05718689e-31 3.68094724e-31 8.92082697e-09] [-1.93199310e-31 -2.67704629e-31 8.92082697e-09] [ 4.25038633e-31 2.67704629e-31 -8.92082697e-09] [-4.05718940e-31 2.34241505e-31 -8.92082697e-09] [ 1.54559505e-31 -1.26016048e-37 -3.10630460e-09] [ 1.93199392e-31 6.69261217e-32 -3.10630460e-09] [-3.09119053e-31 2.67705117e-31 3.10630460e-09] [ 1.15919705e-31 -6.69261217e-32 3.10630460e-09] [-3.09119216e-31 2.67704646e-31 -8.50159615e-09] [ 1.15919542e-31 -4.68484079e-31 -8.50159615e-09] [ 2.12519499e-31 3.34634687e-32 8.50159615e-09] [-4.25038639e-31 2.67705336e-31 8.50159615e-09]] stress = [ 1.11160226e-11 1.11160226e-11 -1.72730106e-10 2.10721430e-33 1.21546159e-33 -2.91371336e-27] 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