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 12:42:23 -102.569919 0.251715 BFGS: 1 12:42:23 -102.572868 0.212649 BFGS: 2 12:42:24 -102.577018 0.169850 BFGS: 3 12:42:24 -102.580408 0.170698 BFGS: 4 12:42:24 -102.587009 0.224478 BFGS: 5 12:42:24 -102.590217 0.144417 BFGS: 6 12:42:25 -102.591191 0.045928 BFGS: 7 12:42:25 -102.591380 0.027979 BFGS: 8 12:42:25 -102.591464 0.020462 BFGS: 9 12:42:25 -102.591503 0.011469 BFGS: 10 12:42:25 -102.591519 0.008674 BFGS: 11 12:42:25 -102.591530 0.007276 BFGS: 12 12:42:25 -102.591540 0.007588 BFGS: 13 12:42:26 -102.591547 0.005707 BFGS: 14 12:42:26 -102.591551 0.006524 BFGS: 15 12:42:26 -102.591555 0.007074 BFGS: 16 12:42:26 -102.591563 0.007175 BFGS: 17 12:42:26 -102.591577 0.009131 BFGS: 18 12:42:26 -102.591592 0.007975 BFGS: 19 12:42:26 -102.591600 0.003418 BFGS: 20 12:42:26 -102.591602 0.000680 BFGS: 21 12:42:26 -102.591602 0.000117 BFGS: 22 12:42:27 -102.591602 0.000029 BFGS: 23 12:42:27 -102.591602 0.000007 BFGS: 24 12:42:27 -102.591602 0.000001 BFGS: 25 12:42:27 -102.591602 0.000001 BFGS: 26 12:42:27 -102.591602 0.000000 BFGS: 27 12:42:27 -102.591602 0.000000 BFGS: 28 12:42:27 -102.591602 0.000000 BFGS: 29 12:42:27 -102.591602 0.000000 BFGS: 30 12:42:27 -102.591602 0.000000 BFGS: 31 12:42:27 -102.591602 0.000000 BFGS: 32 12:42:27 -102.591602 0.000000 BFGS: 33 12:42:27 -102.591602 0.000000 BFGS: 34 12:42:27 -102.591602 0.000000 BFGS: 35 12:42:27 -102.591602 0.000000 BFGS: 36 12:42:27 -102.591602 0.000000 BFGS: 37 12:42:27 -102.591602 0.000000 BFGS: 38 12:42:27 -102.591602 0.000000 BFGS: 39 12:42:27 -102.591602 0.000000 BFGS: 40 12:42:27 -102.591602 0.000000 BFGS: 41 12:42:27 -102.591602 0.000000 BFGS: 42 12:42:27 -102.591602 0.000000 BFGS: 43 12:42:27 -102.591602 0.000000 BFGS: 44 12:42:27 -102.591602 0.000000 BFGS: 45 12:42:27 -102.591602 0.000000 BFGS: 46 12:42:27 -102.591602 0.000000 BFGS: 47 12:42:28 -102.591602 0.000000 BFGS: 48 12:42:28 -102.591602 0.000000 BFGS: 49 12:42:28 -102.591602 0.000000 BFGS: 50 12:42:28 -102.591602 0.000000 BFGS: 51 12:42:28 -102.591602 0.000000 BFGS: 52 12:42:28 -102.591602 0.000000 BFGS: 53 12:42:28 -102.591602 0.000000 Minimization converged after 53 steps. Maximum force component: 9.323563254781677e-09 eV/Angstrom Maximum stress component: 4.17055003217654e-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 = [[1.87609909e-35 0.00000000e+00 9.38749997e-02] [0.00000000e+00 1.36006594e-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 8.72557389e-37 1.24999754e-04] [6.93577062e-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([[3.082987218050351, 2.6940567260590912e-18, 9.82846052561252e-36], [-1.5414936090251754, 2.6699452503743237, 1.9652753291885916e-35], [6.668704999121439e-35, 1.871993910770984e-34, 20.137988178718114]]) forces = [[-2.11083142e-44 -5.92538366e-44 -6.37423581e-09] [-2.11083142e-44 -5.92538366e-44 -6.37423581e-09] [ 1.69064642e-44 4.74586866e-44 5.10537168e-09] [ 1.69064642e-44 4.74586866e-44 5.10537168e-09] [ 4.05341348e-31 7.02071809e-31 4.77959072e-09] [ 8.10682696e-31 4.44309894e-44 4.77959072e-09] [-2.02670674e-31 -3.51035905e-31 -7.23185689e-09] [ 4.05341348e-31 -7.02071809e-31 -7.23185689e-09] [ 5.32010519e-31 -2.19397440e-31 -9.18137344e-09] [-4.05341348e-31 -8.53488757e-44 -9.18137344e-09] [-2.02670674e-31 -3.51035905e-31 4.02666589e-09] [-4.05341348e-31 3.74308627e-44 4.02666589e-09] [ 8.10682696e-31 8.66710028e-44 9.32356325e-09] [ 4.05341348e-31 7.02071809e-31 9.32356325e-09] [-1.48264277e-45 -4.16197483e-45 -4.47724746e-10] [-1.48264277e-45 -4.16197483e-45 -4.47724746e-10]] stress = [ 4.17055003e-11 4.17055003e-11 -5.41441983e-12 -1.22264605e-33 4.13776935e-44 -2.82406062e-27] energy per atom = -6.41197511843783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0