element(s): ['C', 'Si'] AFLOW prototype label: AB_hP16_186_a3b_a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0944', '6.5432717', '0.093915855', '8.6112634e-05', '0.84410353', '0.21875375', '0.46888551', '0.12501023', '0.75009154', '0.37515347'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3915855e-02] [3.3333333e-01 6.6666667e-01 3.4410353e-01] [3.3333333e-01 6.6666667e-01 7.1875375e-01] [3.3333333e-01 6.6666667e-01 9.6888551e-01] [0.0000000e+00 0.0000000e+00 8.6112634e-05] [3.3333333e-01 6.6666667e-01 6.2501023e-01] [3.3333333e-01 6.6666667e-01 2.5009154e-01] [3.3333333e-01 6.6666667e-01 8.7515347e-01]] spacegroup = 186 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 20.2475]] ========================================= Step Time Energy fmax BFGS: 0 11:40:10 -102.897587 0.377873 BFGS: 1 11:40:10 -102.900184 0.223527 BFGS: 2 11:40:10 -102.903357 0.183426 BFGS: 3 11:40:10 -102.905515 0.198747 BFGS: 4 11:40:10 -102.911532 0.209539 BFGS: 5 11:40:10 -102.916290 0.221032 BFGS: 6 11:40:10 -102.919026 0.117369 BFGS: 7 11:40:10 -102.919611 0.047301 BFGS: 8 11:40:10 -102.919785 0.037774 BFGS: 9 11:40:10 -102.919906 0.033461 BFGS: 10 11:40:10 -102.919967 0.014245 BFGS: 11 11:40:10 -102.919977 0.006508 BFGS: 12 11:40:10 -102.919979 0.006292 BFGS: 13 11:40:10 -102.919982 0.005611 BFGS: 14 11:40:10 -102.919987 0.005617 BFGS: 15 11:40:10 -102.919994 0.006048 BFGS: 16 11:40:10 -102.919999 0.003462 BFGS: 17 11:40:10 -102.920000 0.000790 BFGS: 18 11:40:10 -102.920000 0.000074 BFGS: 19 11:40:10 -102.920000 0.000031 BFGS: 20 11:40:10 -102.920000 0.000013 BFGS: 21 11:40:10 -102.920000 0.000004 BFGS: 22 11:40:10 -102.920000 0.000004 BFGS: 23 11:40:10 -102.920000 0.000002 BFGS: 24 11:40:10 -102.920000 0.000001 BFGS: 25 11:40:10 -102.920000 0.000000 BFGS: 26 11:40:10 -102.920000 0.000000 BFGS: 27 11:40:10 -102.920000 0.000000 BFGS: 28 11:40:10 -102.920000 0.000000 Minimization converged after 28 steps. Maximum force component: 6.506716387910672e-09 eV/Angstrom Maximum stress component: 6.10559036493144e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.27265712e-35 0.00000000e+00 9.38749997e-02] [0.00000000e+00 0.00000000e+00 5.93875000e-01] [3.33333333e-01 6.66666667e-01 3.43875000e-01] [6.66666667e-01 3.33333333e-01 8.43875000e-01] [3.33333333e-01 6.66666667e-01 7.18875000e-01] [6.66666667e-01 3.33333333e-01 2.18875000e-01] [3.33333333e-01 6.66666667e-01 9.68875000e-01] [6.66666667e-01 3.33333333e-01 4.68875000e-01] [0.00000000e+00 0.00000000e+00 1.24999704e-04] [1.49666789e-36 0.00000000e+00 5.00125000e-01] [3.33333333e-01 6.66666667e-01 6.25125000e-01] [6.66666667e-01 3.33333333e-01 1.25125000e-01] [3.33333333e-01 6.66666667e-01 2.50125000e-01] [6.66666667e-01 3.33333333e-01 7.50125000e-01] [3.33333333e-01 6.66666667e-01 8.75125000e-01] [6.66666667e-01 3.33333333e-01 3.75125000e-01]] cellpar = Cell([[3.08276448854409, 8.72487739685772e-19, -5.01398667557265e-35], [-1.541382244272045, 2.6697523609637233, -1.0023416047259064e-34], [-3.291402088085655e-34, -9.421823375694472e-34, 20.136533317002172]]) forces = [[ 4.95480497e-44 1.41834076e-43 -3.03130984e-09] [-5.06640080e-32 8.77526360e-32 -3.03130984e-09] [ 2.02656032e-31 -3.51010544e-31 -2.71251188e-09] [-2.02656032e-31 3.51010544e-31 -2.71251188e-09] [ 3.03984048e-31 -5.26515816e-31 2.84954782e-10] [-1.82390429e-30 3.51010544e-31 2.84954782e-10] [-2.63452842e-30 1.75505272e-30 -5.23971613e-09] [ 1.62124826e-30 -7.02021088e-31 -5.23971613e-09] [ 4.05312064e-31 7.02021088e-31 2.89263091e-09] [ 6.07968096e-31 3.51010544e-31 2.89263091e-09] [-5.06640080e-31 8.77526360e-31 7.34243777e-10] [ 2.02656032e-31 3.51010544e-31 7.34243777e-10] [-3.03984048e-30 2.45707381e-30 5.64992053e-10] [ 4.25577667e-30 -1.75505272e-30 5.64992053e-10] [ 1.82390429e-30 -3.51010544e-31 6.50671639e-09] [-1.82390429e-30 3.51010544e-31 6.50671639e-09]] stress = [-6.10559036e-11 -6.10559036e-11 2.32805696e-11 -6.11411363e-34 -1.05899555e-33 6.94501845e-27] energy per atom = -6.4324999999953345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0