element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 14:34:30 -117.773431 1.0446 BFGS: 1 14:34:30 -117.827969 0.2111 BFGS: 2 14:34:30 -117.831993 0.2012 BFGS: 3 14:34:30 -117.837352 0.1743 BFGS: 4 14:34:30 -117.840116 0.1542 BFGS: 5 14:34:30 -117.846863 0.1225 BFGS: 6 14:34:30 -117.849922 0.0929 BFGS: 7 14:34:30 -117.851547 0.0786 BFGS: 8 14:34:30 -117.852069 0.0394 BFGS: 9 14:34:30 -117.852236 0.0210 BFGS: 10 14:34:30 -117.852266 0.0080 BFGS: 11 14:34:30 -117.852272 0.0081 BFGS: 12 14:34:30 -117.852274 0.0079 BFGS: 13 14:34:30 -117.852278 0.0071 BFGS: 14 14:34:30 -117.852282 0.0053 BFGS: 15 14:34:30 -117.852287 0.0040 BFGS: 16 14:34:30 -117.852290 0.0021 BFGS: 17 14:34:30 -117.852291 0.0006 BFGS: 18 14:34:30 -117.852291 0.0001 BFGS: 19 14:34:30 -117.852291 0.0000 BFGS: 20 14:34:30 -117.852291 0.0000 BFGS: 21 14:34:30 -117.852291 0.0000 BFGS: 22 14:34:30 -117.852291 0.0000 BFGS: 23 14:34:30 -117.852291 0.0000 Minimization converged after 23 steps. Maximum force component: 1.462558019138527e-09 eV/Angstrom Maximum stress component: 6.621917749818714e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.15851435e-37 0.00000000e+00 4.65098006e-02] [0.00000000e+00 0.00000000e+00 5.46509801e-01] [0.00000000e+00 4.34521847e-35 9.53490199e-01] [0.00000000e+00 0.00000000e+00 4.53490199e-01] [3.33333333e-01 6.66666667e-01 7.80904479e-02] [6.66666667e-01 3.33333333e-01 5.78090448e-01] [6.66666667e-01 3.33333333e-01 9.21909552e-01] [3.33333333e-01 6.66666667e-01 4.21909552e-01] [3.33333333e-01 6.66666667e-01 1.70509215e-01] [6.66666667e-01 3.33333333e-01 6.70509215e-01] [6.66666667e-01 3.33333333e-01 8.29490785e-01] [3.33333333e-01 6.66666667e-01 3.29490785e-01] [3.33333333e-01 6.66666667e-01 7.96301097e-01] [6.66666667e-01 3.33333333e-01 2.96301097e-01] [6.66666667e-01 3.33333333e-01 2.03698903e-01] [3.33333333e-01 6.66666667e-01 7.03698903e-01]] cellpar = Cell([[2.509782388288096, -8.102696438934029e-19, -1.701664350670764e-36], [-1.254891194144048, 2.1735353062282723, -3.212436038947909e-36], [-1.1489902623430434e-35, -2.923874545403153e-35, 16.501795279806874]]) forces = [[-1.72722965e-31 1.33954455e-32 1.46255802e-09] [ 1.44365463e-31 -1.78605941e-31 1.46255802e-09] [ 2.35238366e-31 -5.02329208e-32 -1.46255802e-09] [-1.23741825e-31 1.42884752e-31 -1.46255802e-09] [-2.06236376e-32 -3.57211881e-32 -8.19051132e-10] [ 1.03118188e-32 -1.07163564e-31 -8.19051132e-10] [ 1.28897735e-31 -8.93029703e-33 8.19051132e-10] [ 8.24945503e-32 -1.45126434e-45 8.19051132e-10] [-3.60913657e-32 -8.93029703e-33 -1.18228635e-10] [-7.21827315e-32 1.25024158e-31 -1.18228635e-10] [-1.64989101e-31 -2.09430424e-46 1.18228635e-10] [-3.09354564e-32 1.78605941e-32 1.18228635e-10] [ 4.94967302e-31 -2.85769505e-31 -2.94900895e-10] [-2.68107288e-31 2.50048317e-31 -2.94900895e-10] [-4.33096389e-31 1.78605941e-31 2.94900895e-10] [ 3.09354564e-31 -2.50048317e-31 2.94900895e-10]] stress = [-1.09999870e-11 -1.09999870e-11 -6.62191775e-11 -4.58206560e-34 -7.93637042e-34 1.93279871e-27] energy per atom = -7.3657681733857165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0