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 16:45:22 77.493071 83.7824 BFGS: 1 16:45:22 69.362328 78.8976 BFGS: 2 16:45:22 61.744493 75.1299 BFGS: 3 16:45:22 57.138014 83.7895 BFGS: 4 16:45:22 50.053163 78.2970 BFGS: 5 16:45:22 43.554716 73.5922 BFGS: 6 16:45:22 37.464404 69.1531 BFGS: 7 16:45:22 31.752337 64.9550 BFGS: 8 16:45:22 26.394687 60.9819 BFGS: 9 16:45:22 21.370595 57.2204 BFGS: 10 16:45:22 16.661161 53.6584 BFGS: 11 16:45:22 12.248944 50.2852 BFGS: 12 16:45:22 8.117678 47.0907 BFGS: 13 16:45:22 4.252095 44.0654 BFGS: 14 16:45:22 0.637816 41.2005 BFGS: 15 16:45:22 -2.738735 38.4878 BFGS: 16 16:45:22 -5.890392 35.9193 BFGS: 17 16:45:22 -8.829299 33.4877 BFGS: 18 16:45:22 -11.566956 31.1859 BFGS: 19 16:45:22 -14.114252 29.0073 BFGS: 20 16:45:22 -16.481505 26.9457 BFGS: 21 16:45:22 -18.678493 24.9950 BFGS: 22 16:45:22 -20.714483 23.1497 BFGS: 23 16:45:22 -22.598256 21.4043 BFGS: 24 16:45:22 -24.338139 19.7539 BFGS: 25 16:45:22 -25.942021 18.1936 BFGS: 26 16:45:22 -27.417383 16.7188 BFGS: 27 16:45:22 -28.771316 15.3252 BFGS: 28 16:45:22 -30.010541 14.0088 BFGS: 29 16:45:22 -31.141430 12.7656 BFGS: 30 16:45:22 -32.170021 11.5920 BFGS: 31 16:45:22 -33.102040 10.4844 BFGS: 32 16:45:22 -33.942912 9.4396 BFGS: 33 16:45:22 -34.697778 8.4544 BFGS: 34 16:45:22 -35.371513 7.5258 BFGS: 35 16:45:22 -35.968732 6.6510 BFGS: 36 16:45:22 -36.493812 5.8273 BFGS: 37 16:45:22 -36.950894 5.0521 BFGS: 38 16:45:22 -37.343902 4.3230 BFGS: 39 16:45:22 -37.676550 3.6377 BFGS: 40 16:45:22 -37.952351 2.9940 BFGS: 41 16:45:22 -38.174624 2.3897 BFGS: 42 16:45:22 -38.346503 1.8227 BFGS: 43 16:45:22 -38.470933 1.2908 BFGS: 44 16:45:22 -38.550673 0.9639 BFGS: 45 16:45:23 -38.588265 0.6893 BFGS: 46 16:45:23 -38.592333 0.5594 BFGS: 47 16:45:23 -38.592938 0.5095 BFGS: 48 16:45:23 -38.595396 0.2482 BFGS: 49 16:45:23 -38.596770 0.0999 BFGS: 50 16:45:23 -38.597277 0.0493 BFGS: 51 16:45:23 -38.597366 0.0441 BFGS: 52 16:45:23 -38.597428 0.0363 BFGS: 53 16:45:23 -38.597555 0.0486 BFGS: 54 16:45:23 -38.597777 0.0543 BFGS: 55 16:45:23 -38.598021 0.0407 BFGS: 56 16:45:23 -38.598144 0.0205 BFGS: 57 16:45:23 -38.598166 0.0043 BFGS: 58 16:45:23 -38.598167 0.0002 BFGS: 59 16:45:23 -38.598167 0.0000 BFGS: 60 16:45:23 -38.598167 0.0000 BFGS: 61 16:45:23 -38.598167 0.0000 BFGS: 62 16:45:23 -38.598167 0.0000 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.