element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 15:27:22 -117.964179 0.356629 BFGS: 1 15:27:22 -117.974639 0.328526 BFGS: 2 15:27:22 -117.981626 0.296961 BFGS: 3 15:27:22 -117.984619 0.270434 BFGS: 4 15:27:22 -117.989127 0.207820 BFGS: 5 15:27:22 -117.992780 0.143848 BFGS: 6 15:27:23 -117.997269 0.141104 BFGS: 7 15:27:23 -117.999227 0.060553 BFGS: 8 15:27:23 -117.999529 0.016526 BFGS: 9 15:27:23 -117.999547 0.007320 BFGS: 10 15:27:23 -117.999552 0.007424 BFGS: 11 15:27:23 -117.999554 0.006956 BFGS: 12 15:27:23 -117.999564 0.006103 BFGS: 13 15:27:23 -117.999569 0.005263 BFGS: 14 15:27:23 -117.999571 0.001748 BFGS: 15 15:27:23 -117.999571 0.000216 BFGS: 16 15:27:23 -117.999571 0.000010 BFGS: 17 15:27:24 -117.999571 0.000001 BFGS: 18 15:27:24 -117.999571 0.000000 BFGS: 19 15:27:24 -117.999571 0.000000 Minimization converged after 19 steps. Maximum force component: 4.445019440198205e-09 eV/Angstrom Maximum stress component: 4.733211357055596e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[8.36559668e-37 3.99867056e-36 4.68740308e-02] [0.00000000e+00 1.15478449e-35 5.46874031e-01] [0.00000000e+00 0.00000000e+00 9.53125969e-01] [3.50167759e-35 0.00000000e+00 4.53125969e-01] [3.33333333e-01 6.66666667e-01 7.81232463e-02] [6.66666667e-01 3.33333333e-01 5.78123246e-01] [6.66666667e-01 3.33333333e-01 9.21876754e-01] [3.33333333e-01 6.66666667e-01 4.21876754e-01] [3.33333333e-01 6.66666667e-01 1.71871207e-01] [6.66666667e-01 3.33333333e-01 6.71871207e-01] [6.66666667e-01 3.33333333e-01 8.28128793e-01] [3.33333333e-01 6.66666667e-01 3.28128793e-01] [3.33333333e-01 6.66666667e-01 7.96876573e-01] [6.66666667e-01 3.33333333e-01 2.96876573e-01] [6.66666667e-01 3.33333333e-01 2.03123427e-01] [3.33333333e-01 6.66666667e-01 7.03123427e-01]] cellpar = Cell([[2.5170174144481128, -9.179763959932363e-19, 2.5180763784991064e-36], [-1.2585087072240564, 2.1798010226798916, 5.072412223558575e-36], [1.7304318878730398e-35, 4.960776014681181e-35, 16.441232335971065]]) forces = [[ 6.20492699e-32 -3.58241627e-32 4.44501944e-09] [-1.65464720e-31 1.34119174e-44 4.44501944e-09] [-1.86147810e-31 3.58241627e-32 -4.44501944e-09] [ 6.20492699e-32 -1.07472488e-31 -4.44501944e-09] [-1.03415450e-31 1.79120813e-31 -2.73593811e-09] [ 6.20492699e-32 -1.07472488e-31 -2.73593811e-09] [-2.27513990e-31 1.07472488e-31 2.73593811e-09] [ 2.06830900e-32 -3.58241627e-32 2.73593811e-09] [ 2.74050942e-31 -5.46318481e-31 -2.78601849e-09] [-5.79126519e-31 2.86593301e-31 -2.78601849e-09] [ 1.65464720e-31 2.86593301e-31 2.78601849e-09] [ 9.92788318e-31 -2.86593301e-31 2.78601849e-09] [ 8.27323598e-31 -2.86593301e-31 -2.66276555e-09] [-8.27323598e-31 5.73186603e-31 -2.66276555e-09] [-8.27323598e-31 5.73186603e-31 2.66276555e-09] [ 8.27323598e-31 -2.86593301e-31 2.66276555e-09]] stress = [ 2.45705468e-11 2.45705468e-11 -4.73321136e-11 5.04429716e-33 8.73697897e-33 -9.49238151e-28] energy per atom = -7.374973200958301 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0