element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 16:45:24 -59.254894 1.2736 BFGS: 1 16:45:24 -59.298821 1.1410 BFGS: 2 16:45:24 -59.394075 0.7588 BFGS: 3 16:45:24 -59.449836 0.3483 BFGS: 4 16:45:24 -59.464098 0.0858 BFGS: 5 16:45:24 -59.464259 0.0857 BFGS: 6 16:45:24 -59.464509 0.0858 BFGS: 7 16:45:24 -59.465419 0.0864 BFGS: 8 16:45:24 -59.467601 0.1307 BFGS: 9 16:45:24 -59.470378 0.1812 BFGS: 10 16:45:24 -59.473427 0.2165 BFGS: 11 16:45:24 -59.476687 0.2455 BFGS: 12 16:45:24 -59.480094 0.2705 BFGS: 13 16:45:24 -59.483598 0.2937 BFGS: 14 16:45:24 -59.487161 0.3156 BFGS: 15 16:45:24 -59.490761 0.3370 BFGS: 16 16:45:24 -59.494387 0.3577 BFGS: 17 16:45:24 -59.498029 0.3781 BFGS: 18 16:45:24 -59.501683 0.3980 BFGS: 19 16:45:24 -59.505339 0.4175 BFGS: 20 16:45:24 -59.508991 0.4367 BFGS: 21 16:45:24 -59.512628 0.4555 BFGS: 22 16:45:24 -59.516241 0.4738 BFGS: 23 16:45:24 -59.519817 0.4918 BFGS: 24 16:45:25 -59.523344 0.5093 BFGS: 25 16:45:25 -59.526808 0.5263 BFGS: 26 16:45:25 -59.530193 0.5428 BFGS: 27 16:45:25 -59.533484 0.5587 BFGS: 28 16:45:25 -59.536663 0.5739 BFGS: 29 16:45:25 -59.539716 0.5883 BFGS: 30 16:45:25 -59.542627 0.6019 BFGS: 31 16:45:25 -59.545385 0.6143 BFGS: 32 16:45:25 -59.547983 0.6254 BFGS: 33 16:45:25 -59.550428 0.6349 BFGS: 34 16:45:25 -59.552744 0.6421 BFGS: 35 16:45:25 -59.554989 0.6463 BFGS: 36 16:45:25 -59.557275 0.6464 BFGS: 37 16:45:25 -59.559803 0.6402 BFGS: 38 16:45:25 -59.562906 0.6247 BFGS: 39 16:45:25 -59.567110 0.5942 BFGS: 40 16:45:25 -59.573310 0.5372 BFGS: 41 16:45:25 -59.583445 0.4185 BFGS: 42 16:45:25 -59.597303 0.1496 BFGS: 43 16:45:25 -59.601466 0.0605 BFGS: 44 16:45:25 -59.603220 0.0329 BFGS: 45 16:45:25 -59.603875 0.0329 BFGS: 46 16:45:25 -59.603915 0.0269 BFGS: 47 16:45:26 -59.603952 0.0215 BFGS: 48 16:45:26 -59.604012 0.0155 BFGS: 49 16:45:26 -59.604062 0.0064 BFGS: 50 16:45:26 -59.604080 0.0039 BFGS: 51 16:45:26 -59.604084 0.0032 BFGS: 52 16:45:26 -59.604085 0.0028 BFGS: 53 16:45:26 -59.604088 0.0028 BFGS: 54 16:45:26 -59.604098 0.0038 BFGS: 55 16:45:26 -59.604115 0.0066 BFGS: 56 16:45:26 -59.604135 0.0065 BFGS: 57 16:45:26 -59.604146 0.0032 BFGS: 58 16:45:26 -59.604148 0.0006 BFGS: 59 16:45:26 -59.604148 0.0000 BFGS: 60 16:45:26 -59.604148 0.0000 BFGS: 61 16:45:26 -59.604148 0.0000 BFGS: 62 16:45:26 -59.604148 0.0000 BFGS: 63 16:45:26 -59.604148 0.0000 Minimization converged after 63 steps. Maximum force component: 5.1885454266376036e-11 eV/Angstrom Maximum stress component: 2.6757875190119764e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.19453736e-34 4.16659321e-01 2.50000000e-01] [2.69641498e-35 8.33406787e-02 2.50000000e-01] [0.00000000e+00 9.16659321e-01 7.50000000e-01] [0.00000000e+00 5.83340679e-01 7.50000000e-01] [5.00000000e-01 9.16659321e-01 2.50000000e-01] [5.00000000e-01 5.83340679e-01 2.50000000e-01] [5.00000000e-01 4.16659321e-01 7.50000000e-01] [5.00000000e-01 8.33406787e-02 7.50000000e-01]] cellpar = Cell([[2.4185327428782664, 8.205264865588834e-37, 0.0], [-3.233055533387153e-37, 4.188985649048755, 0.0], [0.0, 0.0, 6.592905924546163]]) forces = [[-4.00451491e-48 5.18854543e-11 4.99307531e-11] [ 4.00451491e-48 -5.18854543e-11 4.99307531e-11] [-4.00451491e-48 5.18854543e-11 -4.99307531e-11] [ 7.15457223e-31 -5.18854543e-11 -4.99307531e-11] [-4.00451491e-48 5.18854543e-11 4.99307531e-11] [ 4.00451491e-48 -5.18854543e-11 4.99307531e-11] [ 4.76971482e-31 5.18854543e-11 -4.99307531e-11] [-4.76971482e-31 -5.18854543e-11 -4.99307531e-11]] stress = [-2.67578752e-10 -2.14053262e-10 8.02053127e-12 0.00000000e+00 0.00000000e+00 2.89092817e-47] energy per atom = -7.450518462246089 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.