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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 15:26:48 -102.897587 0.3779 BFGS: 1 15:26:48 -102.900184 0.2235 BFGS: 2 15:26:48 -102.903357 0.1834 BFGS: 3 15:26:48 -102.905515 0.1987 BFGS: 4 15:26:48 -102.911532 0.2095 BFGS: 5 15:26:48 -102.916290 0.2210 BFGS: 6 15:26:48 -102.919026 0.1174 BFGS: 7 15:26:48 -102.919611 0.0473 BFGS: 8 15:26:48 -102.919785 0.0378 BFGS: 9 15:26:48 -102.919906 0.0335 BFGS: 10 15:26:48 -102.919967 0.0142 BFGS: 11 15:26:48 -102.919977 0.0065 BFGS: 12 15:26:48 -102.919979 0.0063 BFGS: 13 15:26:48 -102.919982 0.0056 BFGS: 14 15:26:48 -102.919987 0.0056 BFGS: 15 15:26:48 -102.919994 0.0060 BFGS: 16 15:26:48 -102.919999 0.0035 BFGS: 17 15:26:48 -102.920000 0.0008 BFGS: 18 15:26:48 -102.920000 0.0001 BFGS: 19 15:26:48 -102.920000 0.0000 BFGS: 20 15:26:48 -102.920000 0.0000 BFGS: 21 15:26:48 -102.920000 0.0000 BFGS: 22 15:26:48 -102.920000 0.0000 BFGS: 23 15:26:48 -102.920000 0.0000 BFGS: 24 15:26:48 -102.920000 0.0000 BFGS: 25 15:26:48 -102.920000 0.0000 BFGS: 26 15:26:48 -102.920000 0.0000 BFGS: 27 15:26:48 -102.920000 0.0000 BFGS: 28 15:26:48 -102.920000 0.0000 Minimization converged after 28 steps. Maximum force component: 6.506897687330593e-09 eV/Angstrom Maximum stress component: 6.105662360122678e-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 = [[1.94543467e-35 0.00000000e+00 9.38749997e-02] [1.70901458e-36 3.39462689e-35 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 2.55427064e-36 1.24999704e-04] [3.98038693e-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([[3.0827644885440924, -3.450712550741438e-18, 5.646927467282054e-37], [-1.5413822442720462, 2.669752360963725, 1.1295749878239237e-36], [3.896775010459836e-36, 8.002230226905834e-36, 20.136533317002186]]) forces = [[-1.01328016e-31 1.75505272e-31 -3.03133185e-09] [ 4.05312064e-31 -1.20510073e-45 -3.03133185e-09] [-5.24909204e-46 -1.07792836e-45 -2.71246137e-09] [ 1.01328016e-31 -1.75505272e-31 -2.71246137e-09] [ 5.51464603e-47 1.13246125e-46 2.84968604e-10] [-1.89990030e-32 3.29072385e-32 2.84968604e-10] [ 8.10624128e-31 -7.02021088e-31 -5.24000776e-09] [-6.07968096e-31 3.51010544e-31 -5.24000776e-09] [-4.05312064e-31 1.40404218e-30 2.89279201e-09] [ 9.11952144e-31 -1.75505272e-31 2.89279201e-09] [ 6.07968096e-31 7.02021088e-31 7.34187600e-10] [-1.41859222e-30 1.75505272e-30 7.34187600e-10] [-1.72257627e-30 1.75505272e-31 5.64955083e-10] [ 6.07968096e-31 -1.05303163e-30 5.64955083e-10] [-1.31726421e-30 8.77526360e-31 6.50689769e-09] [ 2.22921635e-30 -1.05303163e-30 6.50689769e-09]] stress = [-6.10566236e-11 -6.10566236e-11 2.32833196e-11 -3.03338824e-44 -1.05045542e-44 -2.72323425e-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