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_001 ==== 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 10:56:49 -85.757938 1.975593 BFGS: 1 10:56:50 -85.920903 1.918788 BFGS: 2 10:56:50 -86.199401 1.818447 BFGS: 3 10:56:50 -86.464396 1.727490 BFGS: 4 10:56:50 -86.715503 1.635090 BFGS: 5 10:56:50 -86.952139 1.537753 BFGS: 6 10:56:50 -87.173369 1.435827 BFGS: 7 10:56:50 -87.378819 1.329388 BFGS: 8 10:56:50 -87.568018 1.218482 BFGS: 9 10:56:50 -87.740429 1.103124 BFGS: 10 10:56:50 -87.895464 0.983303 BFGS: 11 10:56:50 -88.032501 0.858984 BFGS: 12 10:56:50 -88.150895 0.730111 BFGS: 13 10:56:50 -88.249976 0.596608 BFGS: 14 10:56:51 -88.329057 0.458382 BFGS: 15 10:56:51 -88.387431 0.322700 BFGS: 16 10:56:51 -88.424297 0.183084 BFGS: 17 10:56:51 -88.439051 0.039413 BFGS: 18 10:56:51 -88.439350 0.015996 BFGS: 19 10:56:51 -88.439369 0.015557 BFGS: 20 10:56:51 -88.439449 0.014940 BFGS: 21 10:56:51 -88.439457 0.015086 BFGS: 22 10:56:51 -88.439607 0.015785 BFGS: 23 10:56:51 -88.439752 0.017678 BFGS: 24 10:56:51 -88.439922 0.019466 BFGS: 25 10:56:51 -88.439986 0.011902 BFGS: 26 10:56:52 -88.439999 0.004108 BFGS: 27 10:56:52 -88.440000 0.001007 BFGS: 28 10:56:52 -88.440000 0.000217 BFGS: 29 10:56:52 -88.440000 0.000026 BFGS: 30 10:56:52 -88.440000 0.000007 BFGS: 31 10:56:52 -88.440000 0.000003 BFGS: 32 10:56:52 -88.440000 0.000001 BFGS: 33 10:56:52 -88.440000 0.000000 BFGS: 34 10:56:52 -88.440000 0.000000 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