element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 16:46:22 -219.595189 0.592591 BFGS: 1 16:46:22 -219.634071 0.354005 BFGS: 2 16:46:22 -219.639788 0.340816 BFGS: 3 16:46:22 -219.646196 0.321469 BFGS: 4 16:46:22 -219.654166 0.289949 BFGS: 5 16:46:22 -219.665561 0.231616 BFGS: 6 16:46:22 -219.676171 0.205194 BFGS: 7 16:46:22 -219.684365 0.113197 BFGS: 8 16:46:22 -219.688460 0.117425 BFGS: 9 16:46:22 -219.691781 0.090671 BFGS: 10 16:46:22 -219.693688 0.049727 BFGS: 11 16:46:22 -219.694387 0.038431 BFGS: 12 16:46:22 -219.694535 0.039123 BFGS: 13 16:46:22 -219.694645 0.038791 BFGS: 14 16:46:22 -219.694910 0.036205 BFGS: 15 16:46:22 -219.695383 0.042657 BFGS: 16 16:46:22 -219.696000 0.044050 BFGS: 17 16:46:22 -219.696384 0.023789 BFGS: 18 16:46:22 -219.696475 0.005090 BFGS: 19 16:46:22 -219.696482 0.000297 BFGS: 20 16:46:22 -219.696482 0.000033 BFGS: 21 16:46:22 -219.696482 0.000002 BFGS: 22 16:46:22 -219.696482 0.000000 BFGS: 23 16:46:22 -219.696482 0.000000 Minimization converged after 23 steps. Maximum force component: 5.9517865820997924e-09 eV/Angstrom Maximum stress component: 1.3831943236072731e-10 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.5157111839154935, 2.450929699455615e-18, 1.1457012960298039e-17], [-1.2578555919577463, 2.178669793855444, -1.147338206001857e-17], [-7.983292146995783e-17, -8.210788620673912e-17, 30.811043704739436]]) forces = [[-1.11180503e-26 -1.14348767e-26 4.29094574e-09] [ 1.11179401e-26 1.14346857e-26 -4.29094574e-09] [-1.11182708e-26 -1.14348767e-26 4.29094574e-09] [ 1.11178298e-26 1.14344947e-26 -4.29094574e-09] [-1.11179401e-26 -1.14350676e-26 4.29094574e-09] [ 1.11178849e-26 1.14346857e-26 -4.29094574e-09] [ 2.37143101e-27 2.43802395e-27 -9.14941909e-10] [-2.37137589e-27 -2.43792847e-27 9.14941909e-10] [ 2.37148614e-27 2.43792847e-27 -9.14941909e-10] [-2.37065924e-27 -2.43783298e-27 9.14941909e-10] [ 2.37043874e-27 2.43802395e-27 -9.14941909e-10] [-2.37071437e-27 -2.43773750e-27 9.14941909e-10] [-4.53915049e-27 -4.66842316e-27 1.75190083e-09] [ 4.53854410e-27 4.66890057e-27 -1.75190083e-09] [-4.53881974e-27 -4.66861412e-27 1.75190083e-09] [ 4.53870948e-27 4.66918701e-27 -1.75190083e-09] [-4.53892999e-27 -4.66823220e-27 1.75190083e-09] [ 4.53904024e-27 4.66823220e-27 -1.75190083e-09] [-1.54212599e-26 -1.58606354e-26 5.95178658e-09] [ 1.54209016e-26 1.58612083e-26 -5.95178658e-09] [-1.54213151e-26 -1.58609219e-26 5.95178658e-09] [ 1.54210394e-26 1.58612083e-26 -5.95178658e-09] [-1.54212048e-26 -1.58608741e-26 5.95178658e-09] [ 1.54206535e-26 1.58613038e-26 -5.95178658e-09] [ 1.29910349e-26 1.33612349e-26 -5.01381306e-09] [-1.29910900e-26 -1.33611394e-26 5.01381306e-09] [ 1.29911452e-26 1.33612349e-26 -5.01381306e-09] [-1.29909247e-26 -1.33612349e-26 5.01381306e-09] [ 1.29910349e-26 1.33612349e-26 -5.01381306e-09] [-1.29910349e-26 -1.33612349e-26 5.01381306e-09]] stress = [-5.58233370e-11 -5.58233370e-11 1.38319432e-10 2.04476284e-26 -3.58169409e-26 6.45023439e-27] energy per atom = -7.323216063109695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0