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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 15:25:48 -101.384649 0.2225 BFGS: 1 15:25:48 -101.387419 0.1802 BFGS: 2 15:25:48 -101.389365 0.1558 BFGS: 3 15:25:48 -101.393522 0.1871 BFGS: 4 15:25:48 -101.397114 0.2143 BFGS: 5 15:25:48 -101.400129 0.1380 BFGS: 6 15:25:48 -101.401099 0.0461 BFGS: 7 15:25:48 -101.401295 0.0266 BFGS: 8 15:25:48 -101.401365 0.0225 BFGS: 9 15:25:48 -101.401433 0.0162 BFGS: 10 15:25:48 -101.401462 0.0093 BFGS: 11 15:25:48 -101.401470 0.0079 BFGS: 12 15:25:48 -101.401473 0.0073 BFGS: 13 15:25:48 -101.401479 0.0061 BFGS: 14 15:25:48 -101.401490 0.0095 BFGS: 15 15:25:48 -101.401504 0.0094 BFGS: 16 15:25:48 -101.401512 0.0050 BFGS: 17 15:25:48 -101.401514 0.0011 BFGS: 18 15:25:48 -101.401514 0.0001 BFGS: 19 15:25:48 -101.401514 0.0000 BFGS: 20 15:25:48 -101.401514 0.0000 BFGS: 21 15:25:48 -101.401514 0.0000 BFGS: 22 15:25:48 -101.401514 0.0000 BFGS: 23 15:25:48 -101.401514 0.0000 BFGS: 24 15:25:48 -101.401514 0.0000 BFGS: 25 15:25:48 -101.401514 0.0000 BFGS: 26 15:25:48 -101.401514 0.0000 BFGS: 27 15:25:48 -101.401514 0.0000 BFGS: 28 15:25:48 -101.401514 0.0000 BFGS: 29 15:25:48 -101.401514 0.0000 BFGS: 30 15:25:48 -101.401514 0.0000 BFGS: 31 15:25:48 -101.401514 0.0000 BFGS: 32 15:25:48 -101.401514 0.0000 BFGS: 33 15:25:48 -101.401514 0.0000 BFGS: 34 15:25:48 -101.401514 0.0000 BFGS: 35 15:25:48 -101.401514 0.0000 BFGS: 36 15:25:48 -101.401514 0.0000 BFGS: 37 15:25:48 -101.401514 0.0000 BFGS: 38 15:25:48 -101.401514 0.0000 BFGS: 39 15:25:48 -101.401514 0.0000 BFGS: 40 15:25:48 -101.401514 0.0000 BFGS: 41 15:25:48 -101.401514 0.0000 BFGS: 42 15:25:48 -101.401514 0.0000 BFGS: 43 15:25:48 -101.401514 0.0000 BFGS: 44 15:25:48 -101.401514 0.0000 BFGS: 45 15:25:48 -101.401514 0.0000 BFGS: 46 15:25:48 -101.401514 0.0000 BFGS: 47 15:25:48 -101.401514 0.0000 Minimization converged after 47 steps. Maximum force component: 8.942661911666288e-09 eV/Angstrom Maximum stress component: 1.9732865908145883e-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] [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] [1.65343126e-36 0.00000000e+00 1.24999731e-04] [0.00000000e+00 1.65945905e-36 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([[3.0846778118348994, -8.471002740604463e-19, 2.081258749681667e-36], [-1.5423389059174497, 2.6714093475392175, 4.2505494991460624e-36], [1.5093982473685215e-35, 4.3474574766044166e-35, 20.149031093133136]]) forces = [[ 4.05563622e-31 -8.14893404e-45 -3.77671046e-09] [-2.02781811e-31 3.51228399e-31 -3.77671046e-09] [-1.01390905e-31 1.75614200e-31 4.52936257e-09] [ 1.01390905e-31 -1.75614200e-31 4.52936257e-09] [ 1.01390905e-31 -1.75614200e-31 4.77713084e-09] [-9.12518149e-31 1.75614200e-31 4.77713084e-09] [ 6.08345433e-31 -1.19742457e-44 -5.54959039e-09] [-7.09736338e-31 5.26842599e-31 -5.54959039e-09] [ 4.05563622e-31 -9.06059936e-45 -4.19923726e-09] [-5.06954527e-31 8.78070998e-31 -4.19923726e-09] [-2.02781811e-31 -3.55150791e-45 -1.64603255e-09] [-1.23307103e-45 -3.55156359e-45 -1.64603255e-09] [ 7.09736338e-31 1.75614200e-31 8.94266191e-09] [-1.01390905e-31 1.75614200e-31 8.94266191e-09] [ 2.02781811e-31 -3.51228399e-31 -3.07758467e-09] [ 2.02781811e-31 -3.51228399e-31 -3.07758467e-09]] stress = [-1.97328659e-11 -1.97328659e-11 -6.98137287e-12 3.49562338e-44 1.21091481e-44 -6.70791127e-27] energy per atom = -6.337594632028304 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0