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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 14:34:44 -117.867603 2.2256 BFGS: 1 14:34:44 -117.451495 9.3112 BFGS: 2 14:34:44 -117.890426 1.3567 BFGS: 3 14:34:44 -117.740190 3.6476 BFGS: 4 14:34:44 -117.902264 1.0248 BFGS: 5 14:34:44 -117.867419 1.7696 BFGS: 6 14:34:44 -117.913419 0.1938 BFGS: 7 14:34:44 -117.914075 0.1763 BFGS: 8 14:34:44 -117.916343 0.1240 BFGS: 9 14:34:44 -117.917345 0.1323 BFGS: 10 14:34:44 -117.919306 0.0824 BFGS: 11 14:34:44 -117.919875 0.0255 BFGS: 12 14:34:44 -117.919973 0.0089 BFGS: 13 14:34:44 -117.919978 0.0078 BFGS: 14 14:34:44 -117.919981 0.0069 BFGS: 15 14:34:44 -117.919988 0.0052 BFGS: 16 14:34:44 -117.919995 0.0057 BFGS: 17 14:34:44 -117.919999 0.0031 BFGS: 18 14:34:44 -117.920000 0.0007 BFGS: 19 14:34:44 -117.920000 0.0001 BFGS: 20 14:34:44 -117.920000 0.0000 BFGS: 21 14:34:44 -117.920000 0.0000 BFGS: 22 14:34:44 -117.920000 0.0000 Minimization converged after 22 steps. Maximum force component: 1.951376393805049e-09 eV/Angstrom Maximum stress component: 4.619096094753226e-10 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 = [[9.17918743e-35 0.00000000e+00 4.68750000e-02] [3.55116958e-35 0.00000000e+00 5.46875000e-01] [0.00000000e+00 0.00000000e+00 9.53125000e-01] [6.90242094e-36 0.00000000e+00 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.522249887022336, -6.959614604995903e-20, -1.1197047901468245e-33], [-1.261124943511168, 2.184332476853773, -2.2379655527149636e-33], [-7.361162165166635e-33, -2.1205945406163682e-32, 16.47526727146494]]) forces = [[-4.31102605e-30 3.44626899e-30 1.60511604e-11] [ 1.98970433e-30 -2.87189082e-30 1.60511604e-11] [ 2.27468802e-30 -3.50011694e-31 -1.60511604e-11] [-2.32132172e-30 2.87189082e-30 -1.60511604e-11] [ 1.98970433e-30 -1.14875633e-30 -1.95137639e-09] [ 1.65808694e-30 2.51169100e-42 -1.95137639e-09] [ 1.24356521e-30 -1.36414814e-30 1.95137639e-09] [ 9.94852165e-31 -5.74378165e-31 1.95137639e-09] [-3.31617388e-30 3.44626899e-30 -1.62191283e-09] [ 3.48198258e-30 8.61567247e-31 -1.62191283e-09] [-6.63234776e-31 -3.44626899e-30 1.62191283e-09] [-4.18666953e-30 1.50774268e-30 1.62191283e-09] [ 3.97940866e-30 -2.29751266e-30 4.44853043e-10] [-3.39907823e-30 1.29235087e-30 4.44853043e-10] [-1.32646955e-30 2.29751266e-30 -4.44853043e-10] [ 1.32646955e-30 2.29751266e-30 -4.44853043e-10]] stress = [-2.15684157e-10 -2.15684157e-10 -4.61909609e-10 -2.92272517e-32 -4.77594149e-40 2.56455773e-27] energy per atom = -7.369999999995967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0