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_MEAM_Wagner_2007_SiC__SM_264944083668_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 09:42:24 77.493071 83.782418 BFGS: 1 09:42:24 69.362328 78.897595 BFGS: 2 09:42:24 61.744493 75.129876 BFGS: 3 09:42:24 57.138014 83.789528 BFGS: 4 09:42:24 50.053163 78.296962 BFGS: 5 09:42:24 43.554716 73.592231 BFGS: 6 09:42:24 37.464404 69.153095 BFGS: 7 09:42:24 31.752337 64.954994 BFGS: 8 09:42:24 26.394687 60.981904 BFGS: 9 09:42:24 21.370595 57.220365 BFGS: 10 09:42:25 16.661161 53.658436 BFGS: 11 09:42:25 12.248944 50.285231 BFGS: 12 09:42:25 8.117678 47.090679 BFGS: 13 09:42:25 4.252095 44.065380 BFGS: 14 09:42:25 0.637816 41.200510 BFGS: 15 09:42:25 -2.738735 38.487756 BFGS: 16 09:42:25 -5.890392 35.919277 BFGS: 17 09:42:25 -8.829299 33.487659 BFGS: 18 09:42:25 -11.566956 31.185890 BFGS: 19 09:42:25 -14.114252 29.007332 BFGS: 20 09:42:25 -16.481505 26.945699 BFGS: 21 09:42:25 -18.678493 24.995038 BFGS: 22 09:42:25 -20.714483 23.149704 BFGS: 23 09:42:25 -22.598256 21.404350 BFGS: 24 09:42:25 -24.338139 19.753906 BFGS: 25 09:42:25 -25.942021 18.193568 BFGS: 26 09:42:25 -27.417383 16.718778 BFGS: 27 09:42:25 -28.771316 15.325215 BFGS: 28 09:42:25 -30.010541 14.008783 BFGS: 29 09:42:25 -31.141430 12.765596 BFGS: 30 09:42:25 -32.170021 11.591968 BFGS: 31 09:42:25 -33.102040 10.484405 BFGS: 32 09:42:25 -33.942912 9.439590 BFGS: 33 09:42:25 -34.697778 8.454378 BFGS: 34 09:42:25 -35.371513 7.525784 BFGS: 35 09:42:25 -35.968732 6.650976 BFGS: 36 09:42:25 -36.493812 5.827262 BFGS: 37 09:42:25 -36.950894 5.052087 BFGS: 38 09:42:25 -37.343902 4.323018 BFGS: 39 09:42:25 -37.676550 3.637736 BFGS: 40 09:42:25 -37.952351 2.994016 BFGS: 41 09:42:25 -38.174624 2.389711 BFGS: 42 09:42:25 -38.346503 1.822705 BFGS: 43 09:42:25 -38.470933 1.290829 BFGS: 44 09:42:25 -38.550673 0.963909 BFGS: 45 09:42:25 -38.588265 0.689251 BFGS: 46 09:42:25 -38.592333 0.559352 BFGS: 47 09:42:25 -38.592938 0.509535 BFGS: 48 09:42:25 -38.595396 0.248175 BFGS: 49 09:42:25 -38.596770 0.099901 BFGS: 50 09:42:25 -38.597277 0.049256 BFGS: 51 09:42:25 -38.597366 0.044084 BFGS: 52 09:42:25 -38.597428 0.036265 BFGS: 53 09:42:25 -38.597555 0.048569 BFGS: 54 09:42:25 -38.597777 0.054268 BFGS: 55 09:42:25 -38.598021 0.040701 BFGS: 56 09:42:25 -38.598144 0.020537 BFGS: 57 09:42:25 -38.598166 0.004299 BFGS: 58 09:42:25 -38.598167 0.000237 BFGS: 59 09:42:25 -38.598167 0.000022 BFGS: 60 09:42:25 -38.598167 0.000001 BFGS: 61 09:42:25 -38.598167 0.000000 BFGS: 62 09:42:25 -38.598167 0.000000 Minimization converged after 62 steps. Maximum force component: 2.308441993115196e-09 eV/Angstrom Maximum stress component: 9.897737353741084e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16666667e-01 2.49545170e-01] [2.21947135e-36 8.33333333e-02 2.49545170e-01] [4.20067945e-35 9.16666667e-01 7.50454830e-01] [0.00000000e+00 5.83333333e-01 7.50454830e-01] [5.00000000e-01 9.16666667e-01 2.49545170e-01] [5.00000000e-01 5.83333333e-01 2.49545170e-01] [5.00000000e-01 4.16666667e-01 7.50454830e-01] [5.00000000e-01 8.33333333e-02 7.50454830e-01]] cellpar = Cell([[3.156781199764772, 1.64443902738283e-37, 0.0], [-2.6521822692467523e-36, 5.467705426397838, 0.0], [0.0, 0.0, 8.228799999999998]]) forces = [[ 5.83654986e-32 -2.30844199e-09 0.00000000e+00] [-3.89103324e-32 2.30844199e-09 0.00000000e+00] [ 1.11974008e-45 -2.30844199e-09 0.00000000e+00] [-1.11974008e-45 2.30844199e-09 0.00000000e+00] [ 3.89103324e-32 -2.30844199e-09 0.00000000e+00] [-5.83654986e-32 2.30844199e-09 0.00000000e+00] [ 1.11974008e-45 -2.30844199e-09 0.00000000e+00] [-1.11974008e-45 2.30844199e-09 0.00000000e+00]] stress = [-9.89773735e-11 -1.09557151e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00 -8.92649328e-35] energy per atom = -4.824770869359899 =============================================== 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_aP2_2_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.