element(s): ['C'] AFLOW prototype label: A_hP8_194_ef Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5188', '3.2978799', '0.092975226', '0.65554043'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.09297523] [0.33333333 0.66666667 0.65554043]] spacegroup = 194 cell = [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]] ========================================= Step Time Energy fmax BFGS: 0 15:41:57 -58.905067 2.3346 BFGS: 1 15:41:57 -58.407114 10.3017 BFGS: 2 15:41:57 -58.919823 2.0323 BFGS: 3 15:41:57 -58.843435 3.4243 BFGS: 4 15:41:57 -58.951367 0.3450 BFGS: 5 15:41:57 -58.952876 0.2738 BFGS: 6 15:41:57 -58.956191 0.3105 BFGS: 7 15:41:57 -58.958446 0.3542 BFGS: 8 15:41:57 -58.959802 0.1652 BFGS: 9 15:41:57 -58.959976 0.0296 BFGS: 10 15:41:57 -58.959986 0.0087 BFGS: 11 15:41:57 -58.959989 0.0084 BFGS: 12 15:41:57 -58.959996 0.0116 BFGS: 13 15:41:57 -58.959999 0.0081 BFGS: 14 15:41:57 -58.960000 0.0021 BFGS: 15 15:41:57 -58.960000 0.0002 BFGS: 16 15:41:57 -58.960000 0.0000 BFGS: 17 15:41:57 -58.960000 0.0000 BFGS: 18 15:41:57 -58.960000 0.0000 BFGS: 19 15:41:57 -58.960000 0.0000 Minimization converged after 19 steps. Maximum force component: 4.3228254309468634e-10 eV/Angstrom Maximum stress component: 3.844995192390913e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.97745984e-37 0.00000000e+00 9.37500000e-02] [0.00000000e+00 3.23075439e-35 5.93750000e-01] [0.00000000e+00 9.19178154e-35 9.06250000e-01] [4.63013415e-34 0.00000000e+00 4.06250000e-01] [3.33333333e-01 6.66666667e-01 6.56250000e-01] [6.66666667e-01 3.33333333e-01 1.56250000e-01] [6.66666667e-01 3.33333333e-01 3.43750000e-01] [3.33333333e-01 6.66666667e-01 8.43750000e-01]] cellpar = Cell([[2.5222498870857897, 8.518250878143966e-19, -2.419525555663446e-36], [-1.2611249435428948, 2.184332476908726, -4.8139152828835336e-36], [-1.4008749100548614e-35, -3.914089637356287e-35, 8.237633636183357]]) forces = [[ 2.98455649e-30 -1.72313450e-30 4.32282543e-10] [-9.94852165e-31 1.72313450e-30 4.32282543e-10] [-3.31617388e-30 -1.14875633e-30 -4.32282543e-10] [ 6.98313811e-46 -1.14875633e-30 -4.32282543e-10] [-3.31617388e-31 5.74378165e-31 -2.23186247e-10] [ 2.32132172e-30 -1.72313450e-30 -2.23186247e-10] [-9.94852165e-31 5.74378165e-31 2.23186247e-10] [-1.98970433e-30 1.14875633e-30 2.23186247e-10]] stress = [ 8.89550910e-12 8.89550910e-12 -3.84499519e-11 -1.46136251e-32 -8.08451031e-45 -3.44943997e-27] energy per atom = -7.369999999995964 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0