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_GW_GaoWeber_2002_SiC__SM_606253546840_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 -102.569919 0.2517 BFGS: 1 15:26:48 -102.572868 0.2126 BFGS: 2 15:26:48 -102.577018 0.1698 BFGS: 3 15:26:48 -102.580408 0.1707 BFGS: 4 15:26:48 -102.587009 0.2245 BFGS: 5 15:26:48 -102.590217 0.1444 BFGS: 6 15:26:48 -102.591191 0.0459 BFGS: 7 15:26:48 -102.591380 0.0280 BFGS: 8 15:26:48 -102.591464 0.0205 BFGS: 9 15:26:48 -102.591503 0.0115 BFGS: 10 15:26:48 -102.591519 0.0087 BFGS: 11 15:26:48 -102.591530 0.0073 BFGS: 12 15:26:48 -102.591540 0.0076 BFGS: 13 15:26:48 -102.591547 0.0057 BFGS: 14 15:26:48 -102.591551 0.0065 BFGS: 15 15:26:48 -102.591555 0.0071 BFGS: 16 15:26:48 -102.591563 0.0072 BFGS: 17 15:26:48 -102.591577 0.0091 BFGS: 18 15:26:48 -102.591592 0.0080 BFGS: 19 15:26:48 -102.591600 0.0034 BFGS: 20 15:26:48 -102.591602 0.0007 BFGS: 21 15:26:48 -102.591602 0.0001 BFGS: 22 15:26:48 -102.591602 0.0000 BFGS: 23 15:26:48 -102.591602 0.0000 BFGS: 24 15:26:48 -102.591602 0.0000 BFGS: 25 15:26:48 -102.591602 0.0000 BFGS: 26 15:26:48 -102.591602 0.0000 BFGS: 27 15:26:48 -102.591602 0.0000 BFGS: 28 15:26:48 -102.591602 0.0000 BFGS: 29 15:26:48 -102.591602 0.0000 BFGS: 30 15:26:48 -102.591602 0.0000 BFGS: 31 15:26:48 -102.591602 0.0000 BFGS: 32 15:26:48 -102.591602 0.0000 BFGS: 33 15:26:48 -102.591602 0.0000 BFGS: 34 15:26:48 -102.591602 0.0000 BFGS: 35 15:26:48 -102.591602 0.0000 BFGS: 36 15:26:48 -102.591602 0.0000 BFGS: 37 15:26:48 -102.591602 0.0000 BFGS: 38 15:26:48 -102.591602 0.0000 BFGS: 39 15:26:48 -102.591602 0.0000 BFGS: 40 15:26:48 -102.591602 0.0000 BFGS: 41 15:26:48 -102.591602 0.0000 BFGS: 42 15:26:48 -102.591602 0.0000 BFGS: 43 15:26:48 -102.591602 0.0000 BFGS: 44 15:26:48 -102.591602 0.0000 BFGS: 45 15:26:48 -102.591602 0.0000 BFGS: 46 15:26:48 -102.591602 0.0000 BFGS: 47 15:26:48 -102.591602 0.0000 BFGS: 48 15:26:48 -102.591602 0.0000 BFGS: 49 15:26:48 -102.591602 0.0000 BFGS: 50 15:26:48 -102.591602 0.0000 BFGS: 51 15:26:48 -102.591602 0.0000 BFGS: 52 15:26:48 -102.591602 0.0000 BFGS: 53 15:26:48 -102.591602 0.0000 Minimization converged after 53 steps. Maximum force component: 9.323576133368762e-09 eV/Angstrom Maximum stress component: 4.170783644910361e-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] [4.25948050e-36 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 1.24999754e-04] [0.00000000e+00 1.00462024e-37 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([[3.0829872180503575, 2.5404264400381716e-18, -4.084483439636632e-37], [-1.5414936090251787, 2.6699452503743197, -8.112258516370092e-37], [-2.1898193994594742e-36, -3.76934651171843e-36, 20.137988178718107]]) forces = [[ 6.93136428e-46 1.19309902e-45 -6.37421205e-09] [ 2.02670674e-31 1.19326602e-45 -6.37421205e-09] [-8.61350364e-31 8.77589761e-32 5.10539055e-09] [ 4.05341348e-31 -7.02071809e-31 5.10539055e-09] [ 9.12018033e-31 -1.75517952e-31 4.77961026e-09] [-1.21602404e-30 7.02071809e-31 4.77961026e-09] [ 7.86399594e-46 1.35363335e-45 -7.23187754e-09] [-1.01335337e-31 1.75517952e-31 -7.23187754e-09] [ 8.10682696e-31 -7.02071809e-31 -9.18139209e-09] [-1.72270073e-30 1.75517952e-31 -9.18139209e-09] [-4.05341348e-31 -7.54019350e-46 4.02661482e-09] [-1.01335337e-31 -1.75517952e-31 4.02661482e-09] [ 1.62136539e-30 -1.40414362e-30 9.32357613e-09] [-2.43204809e-30 1.40414362e-30 9.32357613e-09] [ 4.86842225e-47 8.38003830e-47 -4.47709203e-10] [-3.54673679e-31 6.14312833e-31 -4.47709203e-10]] stress = [ 4.17078364e-11 4.17078364e-11 -5.41449618e-12 -2.44529211e-33 -4.23537017e-33 7.41104373e-27] energy per atom = -6.411975118437835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0