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 12:42:23 -102.897587 0.377873 BFGS: 1 12:42:23 -102.900184 0.223527 BFGS: 2 12:42:24 -102.903357 0.183426 BFGS: 3 12:42:24 -102.905515 0.198747 BFGS: 4 12:42:24 -102.911532 0.209539 BFGS: 5 12:42:24 -102.916290 0.221032 BFGS: 6 12:42:24 -102.919026 0.117369 BFGS: 7 12:42:24 -102.919611 0.047301 BFGS: 8 12:42:24 -102.919785 0.037774 BFGS: 9 12:42:24 -102.919906 0.033461 BFGS: 10 12:42:24 -102.919967 0.014245 BFGS: 11 12:42:24 -102.919977 0.006508 BFGS: 12 12:42:24 -102.919979 0.006292 BFGS: 13 12:42:24 -102.919982 0.005611 BFGS: 14 12:42:24 -102.919987 0.005617 BFGS: 15 12:42:24 -102.919994 0.006048 BFGS: 16 12:42:24 -102.919999 0.003462 BFGS: 17 12:42:24 -102.920000 0.000790 BFGS: 18 12:42:24 -102.920000 0.000074 BFGS: 19 12:42:24 -102.920000 0.000031 BFGS: 20 12:42:24 -102.920000 0.000013 BFGS: 21 12:42:24 -102.920000 0.000004 BFGS: 22 12:42:24 -102.920000 0.000004 BFGS: 23 12:42:24 -102.920000 0.000002 BFGS: 24 12:42:24 -102.920000 0.000001 BFGS: 25 12:42:24 -102.920000 0.000000 BFGS: 26 12:42:24 -102.920000 0.000000 BFGS: 27 12:42:24 -102.920000 0.000000 BFGS: 28 12:42:24 -102.920000 0.000000 Minimization converged after 28 steps. Maximum force component: 6.506696625940832e-09 eV/Angstrom Maximum stress component: 6.105416915602822e-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 = [[0.00000000e+00 0.00000000e+00 9.38749997e-02] [1.32764133e-35 9.34370976e-36 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 2.04314123e-36 1.24999704e-04] [4.39372164e-37 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([[3.082764488544093, -3.4397034005058533e-18, 1.1076784584226067e-35], [-1.5413822442720464, 2.669752360963725, 2.2161819869599776e-35], [7.388411459012969e-35, 2.2033747698555597e-34, 20.136533317002183]]) forces = [[ 1.51992024e-30 -1.22853690e-30 -3.03125114e-09] [-2.02656032e-30 1.40404218e-30 -3.03125114e-09] [ 1.21593619e-30 -7.02021088e-31 -2.71232869e-09] [-1.31726421e-30 8.77526360e-31 -2.71232869e-09] [-1.41859222e-30 1.05303163e-30 2.85025337e-10] [ 1.01328016e-30 -3.51010544e-31 2.85025337e-10] [-6.07968096e-31 3.51010544e-31 -5.23985000e-09] [ 2.02656032e-31 3.51010544e-31 -5.23985000e-09] [-6.07968096e-31 3.51010544e-31 2.89271196e-09] [ 2.02656032e-31 3.51010544e-31 2.89271196e-09] [ 2.65766578e-45 7.02021088e-31 7.34106886e-10] [ 7.09296112e-31 1.75505272e-31 7.34106886e-10] [ 1.01328016e-30 -3.51010544e-31 5.64889024e-10] [-1.01328016e-30 3.51010544e-31 5.64889024e-10] [ 1.01328016e-30 -3.51010544e-31 6.50669663e-09] [-1.41859222e-30 1.05303163e-30 6.50669663e-09]] stress = [-6.10541692e-11 -6.10541692e-11 2.32784751e-11 -5.69169179e-43 -1.97173370e-43 2.41152392e-27] energy per atom = -6.432499999995336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0