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 12:50:03 -59.254894 1.273581 BFGS: 1 12:50:03 -59.298821 1.141049 BFGS: 2 12:50:03 -59.394075 0.758755 BFGS: 3 12:50:04 -59.449836 0.348339 BFGS: 4 12:50:04 -59.464098 0.085758 BFGS: 5 12:50:05 -59.464259 0.085745 BFGS: 6 12:50:05 -59.464509 0.085843 BFGS: 7 12:50:06 -59.465419 0.086419 BFGS: 8 12:50:06 -59.467601 0.130689 BFGS: 9 12:50:07 -59.470378 0.181151 BFGS: 10 12:50:07 -59.473427 0.216492 BFGS: 11 12:50:08 -59.476687 0.245476 BFGS: 12 12:50:09 -59.480094 0.270526 BFGS: 13 12:50:09 -59.483598 0.293685 BFGS: 14 12:50:10 -59.487161 0.315649 BFGS: 15 12:50:10 -59.490761 0.336951 BFGS: 16 12:50:11 -59.494387 0.357720 BFGS: 17 12:50:12 -59.498029 0.378061 BFGS: 18 12:50:12 -59.501683 0.397988 BFGS: 19 12:50:13 -59.505339 0.417533 BFGS: 20 12:50:13 -59.508991 0.436688 BFGS: 21 12:50:14 -59.512628 0.455458 BFGS: 22 12:50:15 -59.516241 0.473824 BFGS: 23 12:50:15 -59.519817 0.491773 BFGS: 24 12:50:16 -59.523344 0.509273 BFGS: 25 12:50:16 -59.526808 0.526291 BFGS: 26 12:50:17 -59.530193 0.542777 BFGS: 27 12:50:17 -59.533484 0.558671 BFGS: 28 12:50:18 -59.536663 0.573894 BFGS: 29 12:50:19 -59.539716 0.588344 BFGS: 30 12:50:19 -59.542627 0.601884 BFGS: 31 12:50:20 -59.545385 0.614334 BFGS: 32 12:50:21 -59.547983 0.625444 BFGS: 33 12:50:21 -59.550428 0.634865 BFGS: 34 12:50:22 -59.552744 0.642085 BFGS: 35 12:50:23 -59.554989 0.646326 BFGS: 36 12:50:23 -59.557275 0.646367 BFGS: 37 12:50:24 -59.559803 0.640245 BFGS: 38 12:50:24 -59.562906 0.624729 BFGS: 39 12:50:25 -59.567110 0.594207 BFGS: 40 12:50:26 -59.573310 0.537159 BFGS: 41 12:50:26 -59.583445 0.418524 BFGS: 42 12:50:27 -59.597303 0.149647 BFGS: 43 12:50:27 -59.601466 0.060550 BFGS: 44 12:50:28 -59.603220 0.032939 BFGS: 45 12:50:29 -59.603875 0.032852 BFGS: 46 12:50:29 -59.603915 0.026881 BFGS: 47 12:50:30 -59.603952 0.021464 BFGS: 48 12:50:31 -59.604012 0.015450 BFGS: 49 12:50:31 -59.604062 0.006361 BFGS: 50 12:50:32 -59.604080 0.003870 BFGS: 51 12:50:33 -59.604084 0.003189 BFGS: 52 12:50:33 -59.604085 0.002802 BFGS: 53 12:50:34 -59.604088 0.002770 BFGS: 54 12:50:34 -59.604098 0.003801 BFGS: 55 12:50:35 -59.604115 0.006570 BFGS: 56 12:50:36 -59.604135 0.006549 BFGS: 57 12:50:36 -59.604146 0.003167 BFGS: 58 12:50:37 -59.604148 0.000568 BFGS: 59 12:50:38 -59.604148 0.000026 BFGS: 60 12:50:38 -59.604148 0.000002 BFGS: 61 12:50:39 -59.604148 0.000000 BFGS: 62 12:50:40 -59.604148 0.000000 BFGS: 63 12:50:40 -59.604148 0.000000 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.