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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 14:56:52 77.493071 83.782424 BFGS: 1 14:56:52 69.362328 78.897601 BFGS: 2 14:56:52 61.744493 75.129882 BFGS: 3 14:56:52 57.138015 83.789536 BFGS: 4 14:56:52 50.053164 78.296970 BFGS: 5 14:56:52 43.554717 73.592238 BFGS: 6 14:56:52 37.464404 69.153101 BFGS: 7 14:56:52 31.752337 64.955000 BFGS: 8 14:56:52 26.394688 60.981909 BFGS: 9 14:56:52 21.370595 57.220371 BFGS: 10 14:56:53 16.661161 53.658441 BFGS: 11 14:56:53 12.248945 50.285235 BFGS: 12 14:56:53 8.117678 47.090684 BFGS: 13 14:56:53 4.252096 44.065385 BFGS: 14 14:56:53 0.637817 41.200514 BFGS: 15 14:56:53 -2.738734 38.487760 BFGS: 16 14:56:53 -5.890391 35.919280 BFGS: 17 14:56:53 -8.829299 33.487662 BFGS: 18 14:56:53 -11.566956 31.185893 BFGS: 19 14:56:53 -14.114251 29.007335 BFGS: 20 14:56:53 -16.481505 26.945702 BFGS: 21 14:56:53 -18.678493 24.995040 BFGS: 22 14:56:53 -20.714483 23.149706 BFGS: 23 14:56:53 -22.598256 21.404352 BFGS: 24 14:56:53 -24.338139 19.753908 BFGS: 25 14:56:53 -25.942021 18.193570 BFGS: 26 14:56:53 -27.417383 16.718779 BFGS: 27 14:56:54 -28.771316 15.325217 BFGS: 28 14:56:54 -30.010541 14.008785 BFGS: 29 14:56:54 -31.141430 12.765597 BFGS: 30 14:56:54 -32.170021 11.591970 BFGS: 31 14:56:54 -33.102040 10.484406 BFGS: 32 14:56:54 -33.942911 9.439591 BFGS: 33 14:56:54 -34.697778 8.454379 BFGS: 34 14:56:54 -35.371513 7.525785 BFGS: 35 14:56:54 -35.968732 6.650976 BFGS: 36 14:56:54 -36.493812 5.827263 BFGS: 37 14:56:54 -36.950894 5.052088 BFGS: 38 14:56:54 -37.343902 4.323019 BFGS: 39 14:56:54 -37.676550 3.637736 BFGS: 40 14:56:54 -37.952351 2.994016 BFGS: 41 14:56:54 -38.174624 2.389711 BFGS: 42 14:56:54 -38.346503 1.822706 BFGS: 43 14:56:55 -38.470933 1.290829 BFGS: 44 14:56:55 -38.550673 0.963910 BFGS: 45 14:56:55 -38.588265 0.689251 BFGS: 46 14:56:55 -38.592333 0.559352 BFGS: 47 14:56:55 -38.592938 0.509535 BFGS: 48 14:56:55 -38.595396 0.248175 BFGS: 49 14:56:55 -38.596770 0.099901 BFGS: 50 14:56:55 -38.597277 0.049256 BFGS: 51 14:56:55 -38.597366 0.044084 BFGS: 52 14:56:55 -38.597428 0.036265 BFGS: 53 14:56:55 -38.597555 0.048569 BFGS: 54 14:56:55 -38.597777 0.054268 BFGS: 55 14:56:55 -38.598021 0.040701 BFGS: 56 14:56:55 -38.598144 0.020537 BFGS: 57 14:56:55 -38.598166 0.004299 BFGS: 58 14:56:55 -38.598167 0.000237 BFGS: 59 14:56:55 -38.598167 0.000022 BFGS: 60 14:56:55 -38.598167 0.000001 BFGS: 61 14:56:56 -38.598167 0.000000 BFGS: 62 14:56:56 -38.598167 0.000000 Minimization converged after 62 steps. Maximum force component: 2.308425672836734e-09 eV/Angstrom Maximum stress component: 9.89768208627802e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.71068997e-35 4.16666667e-01 2.49545170e-01] [0.00000000e+00 8.33333333e-02 2.49545170e-01] [0.00000000e+00 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([[3.156781199764763, 9.069108502210981e-36, 0.0], [1.5842409276862724e-35, 5.467705426397824, 0.0], [0.0, 0.0, 8.228799999999998]]) forces = [[-6.68855058e-45 -2.30842567e-09 -6.33923693e-33] [ 6.68855058e-45 2.30842567e-09 -6.33923693e-33] [-6.68855058e-45 -2.30842567e-09 6.33923693e-33] [ 6.68855058e-45 2.30842567e-09 6.33923693e-33] [-6.68855058e-45 -2.30842567e-09 -6.33923693e-33] [ 6.68855058e-45 2.30842567e-09 -6.33923693e-33] [-6.68855058e-45 -2.30842567e-09 6.33923693e-33] [ 6.68855058e-45 2.30842567e-09 6.33923693e-33]] stress = [-9.89768209e-11 -1.09555194e-11 -1.66623246e-32 0.00000000e+00 0.00000000e+00 -2.85647785e-33] energy per atom = -4.824770869359897 =============================================== 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.