element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 17:38:27 -210.317501 0.304652 BFGS: 1 17:38:27 -210.340422 0.297043 BFGS: 2 17:38:27 -210.378210 0.266461 BFGS: 3 17:38:28 -210.383801 0.258736 BFGS: 4 17:38:28 -210.402374 0.226963 BFGS: 5 17:38:28 -210.414600 0.205334 BFGS: 6 17:38:29 -210.436810 0.170565 BFGS: 7 17:38:29 -210.458696 0.193370 BFGS: 8 17:38:29 -210.480213 0.191214 BFGS: 9 17:38:29 -210.499809 0.163675 BFGS: 10 17:38:29 -210.514976 0.108503 BFGS: 11 17:38:29 -210.521512 0.039430 BFGS: 12 17:38:30 -210.522264 0.027813 BFGS: 13 17:38:30 -210.522610 0.006078 BFGS: 14 17:38:30 -210.522619 0.002050 BFGS: 15 17:38:30 -210.522621 0.000146 BFGS: 16 17:38:31 -210.522621 0.000022 BFGS: 17 17:38:31 -210.522621 0.000002 BFGS: 18 17:38:31 -210.522621 0.000000 BFGS: 19 17:38:31 -210.522621 0.000000 Minimization converged after 19 steps. Maximum force component: 8.898639753303815e-10 eV/Angstrom Maximum stress component: 2.0379287113870685e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 1.89854362e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.44192108e-36 5.00000000e-01 7.50000000e-01] [6.83690612e-01 6.83690612e-01 6.83690612e-01] [3.16309388e-01 3.16309388e-01 6.83690612e-01] [3.16309388e-01 6.83690612e-01 3.16309388e-01] [6.83690612e-01 3.16309388e-01 3.16309388e-01] [1.83690612e-01 1.83690612e-01 8.16309388e-01] [8.16309388e-01 8.16309388e-01 8.16309388e-01] [1.83690612e-01 8.16309388e-01 1.83690612e-01] [8.16309388e-01 1.83690612e-01 1.83690612e-01] [3.16309388e-01 3.16309388e-01 3.16309388e-01] [6.83690612e-01 6.83690612e-01 3.16309388e-01] [6.83690612e-01 3.16309388e-01 6.83690612e-01] [3.16309388e-01 6.83690612e-01 6.83690612e-01] [8.16309388e-01 8.16309388e-01 1.83690612e-01] [1.83690612e-01 1.83690612e-01 1.83690612e-01] [8.16309388e-01 1.83690612e-01 8.16309388e-01] [1.83690612e-01 8.16309388e-01 8.16309388e-01] [3.17972755e-37 3.06940560e-01 1.17731346e-01] [0.00000000e+00 6.93059440e-01 1.17731346e-01] [2.77906887e-37 3.06940560e-01 8.82268654e-01] [0.00000000e+00 6.93059440e-01 8.82268654e-01] [1.17731346e-01 0.00000000e+00 3.06940560e-01] [1.17731346e-01 1.89854362e-35 6.93059440e-01] [8.82268654e-01 0.00000000e+00 3.06940560e-01] [8.82268654e-01 3.79708723e-35 6.93059440e-01] [3.06940560e-01 1.17731346e-01 0.00000000e+00] [6.93059440e-01 1.17731346e-01 0.00000000e+00] [3.06940560e-01 8.82268654e-01 0.00000000e+00] [6.93059440e-01 8.82268654e-01 0.00000000e+00] [8.06940560e-01 5.00000000e-01 3.82268654e-01] [1.93059440e-01 5.00000000e-01 3.82268654e-01] [8.06940560e-01 5.00000000e-01 6.17731346e-01] [1.93059440e-01 5.00000000e-01 6.17731346e-01] [5.00000000e-01 6.17731346e-01 1.93059440e-01] [5.00000000e-01 6.17731346e-01 8.06940560e-01] [5.00000000e-01 3.82268654e-01 1.93059440e-01] [5.00000000e-01 3.82268654e-01 8.06940560e-01] [6.17731346e-01 8.06940560e-01 5.00000000e-01] [6.17731346e-01 1.93059440e-01 5.00000000e-01] [3.82268654e-01 8.06940560e-01 5.00000000e-01] [3.82268654e-01 1.93059440e-01 5.00000000e-01]] cellpar = Cell([[10.144249141188032, 1.4669149275584432e-32, 1.5850943804621698e-32], [2.9615521040217105e-32, 10.144249141188032, -1.6609449508912467e-18], [-1.6021175717247483e-32, -1.6609449508912475e-18, 10.144249141188032]]) forces = [[ 2.08395874e-32 2.30537936e-31 -3.77465907e-50] [-1.86010311e-64 -6.37143928e-32 1.04321274e-50] [-1.43993090e-64 -1.49280302e-50 9.11731949e-32] [ 3.15520608e-64 -3.12593811e-32 -2.57564275e-31] [ 5.20989685e-32 7.53380103e-65 8.14074862e-65] [-2.17513193e-31 -3.14536193e-64 -3.39876255e-64] [ 3.35899440e-10 3.35899440e-10 3.35899440e-10] [-3.35899440e-10 -3.35899440e-10 3.35899440e-10] [-3.35899440e-10 3.35899440e-10 -3.35899440e-10] [ 3.35899440e-10 -3.35899440e-10 -3.35899440e-10] [ 3.35899440e-10 3.35899440e-10 -3.35899440e-10] [-3.35899440e-10 -3.35899440e-10 -3.35899440e-10] [ 3.35899440e-10 -3.35899440e-10 3.35899440e-10] [-3.35899440e-10 3.35899440e-10 3.35899440e-10] [-3.35899440e-10 -3.35899440e-10 -3.35899440e-10] [ 3.35899440e-10 3.35899440e-10 -3.35899440e-10] [ 3.35899440e-10 -3.35899440e-10 3.35899440e-10] [-3.35899440e-10 3.35899440e-10 3.35899440e-10] [-3.35899440e-10 -3.35899440e-10 3.35899440e-10] [ 3.35899440e-10 3.35899440e-10 3.35899440e-10] [-3.35899440e-10 3.35899440e-10 -3.35899440e-10] [ 3.35899440e-10 -3.35899440e-10 -3.35899440e-10] [ 2.60494842e-32 3.18004775e-10 8.89863975e-10] [ 6.25187622e-32 -3.18004775e-10 8.89863975e-10] [ 2.08395874e-32 3.18004775e-10 -8.89863975e-10] [-4.16791748e-32 -3.18004775e-10 -8.89863975e-10] [ 8.89863975e-10 -5.20677695e-29 3.18004775e-10] [ 8.89863975e-10 5.21928070e-29 -3.18004775e-10] [-8.89863975e-10 -5.20260903e-29 3.18004775e-10] [-8.89863975e-10 5.19948309e-29 -3.18004775e-10] [ 3.18004775e-10 8.89863975e-10 -1.45668541e-28] [-3.18004775e-10 8.89863975e-10 -1.45741480e-28] [ 3.18004775e-10 -8.89863975e-10 1.45749295e-28] [-3.18004775e-10 -8.89863975e-10 1.45658121e-28] [ 3.18004775e-10 1.45658121e-28 -8.89863975e-10] [-3.18004775e-10 1.45616442e-28 -8.89863975e-10] [ 3.18004775e-10 -1.45741480e-28 8.89863975e-10] [-3.18004775e-10 -1.45814418e-28 8.89863975e-10] [ 8.33583496e-32 8.89863975e-10 -3.18004775e-10] [ 8.33583496e-32 8.89863975e-10 3.18004775e-10] [-8.33583496e-32 -8.89863975e-10 -3.18004775e-10] [-3.10014031e-42 -8.89863975e-10 3.18004775e-10] [ 8.89863975e-10 3.18004775e-10 -5.19427320e-29] [ 8.89863975e-10 -3.18004775e-10 5.19427320e-29] [-8.89863975e-10 3.18004775e-10 -5.21094487e-29] [-8.89863975e-10 -3.18004775e-10 5.19844111e-29]] stress = [-2.03792871e-11 -2.03792871e-11 -2.03792871e-11 -1.13695340e-29 -3.19410639e-34 -4.65861368e-52] energy per atom = -4.576578708890863 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0