element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 16:42:37 -39.285309 3.4873 BFGS: 1 16:42:37 -39.793682 3.3166 BFGS: 2 16:42:37 -40.278614 3.1500 BFGS: 3 16:42:37 -40.738905 2.9880 BFGS: 4 16:42:37 -41.175243 2.8306 BFGS: 5 16:42:37 -41.588297 2.6775 BFGS: 6 16:42:37 -41.978719 2.5288 BFGS: 7 16:42:37 -42.347148 2.3843 BFGS: 8 16:42:37 -42.694204 2.2438 BFGS: 9 16:42:37 -43.020496 2.1074 BFGS: 10 16:42:37 -43.326616 1.9748 BFGS: 11 16:42:37 -43.613140 1.8461 BFGS: 12 16:42:37 -43.880633 1.7211 BFGS: 13 16:42:37 -44.129644 1.5997 BFGS: 14 16:42:37 -44.360710 1.4818 BFGS: 15 16:42:37 -44.574353 1.3674 BFGS: 16 16:42:37 -44.771085 1.2563 BFGS: 17 16:42:38 -44.951404 1.1485 BFGS: 18 16:42:38 -45.115793 1.0439 BFGS: 19 16:42:38 -45.264728 0.9424 BFGS: 20 16:42:38 -45.398670 0.8440 BFGS: 21 16:42:38 -45.518070 0.7485 BFGS: 22 16:42:38 -45.623366 0.6559 BFGS: 23 16:42:38 -45.714988 0.5662 BFGS: 24 16:42:38 -45.793353 0.4792 BFGS: 25 16:42:38 -45.858868 0.3948 BFGS: 26 16:42:38 -45.911931 0.3131 BFGS: 27 16:42:38 -45.952929 0.2339 BFGS: 28 16:42:38 -45.977696 0.0832 BFGS: 29 16:42:38 -45.980660 0.0121 BFGS: 30 16:42:38 -45.980723 0.0002 BFGS: 31 16:42:38 -45.980723 0.0000 BFGS: 32 16:42:38 -45.980723 0.0000 Minimization converged after 32 steps. Maximum force component: 3.66868260903163e-31 eV/Angstrom Maximum stress component: 1.5017514391131595e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[5.252451062271035, 1.8484152198934284e-33, -6.189094378449038e-33], [-4.545757435366829e-33, 5.252451062271035, -6.063146751707039e-17], [-2.650367781843962e-32, -6.063146751707038e-17, 5.252451062271035]]) forces = [[ 4.31609719e-32 4.31609719e-32 6.47414578e-32] [-1.80434843e-64 -4.31609719e-32 4.31609719e-32] [ 8.63219437e-32 -1.51063402e-31 -3.23707289e-32] [ 2.15804859e-32 -4.31609719e-32 -1.29482916e-31] [ 1.51063402e-31 -1.07902430e-31 -1.07902430e-31] [-1.07902430e-31 -1.29482916e-31 1.72643887e-31] [-6.47414578e-32 6.47414578e-32 -8.63219437e-32] [ 2.15804859e-32 2.15804859e-32 -1.07902430e-31] [ 5.63148681e-64 -2.15804859e-32 -1.07902430e-31] [ 2.58965831e-31 1.07902430e-31 -1.29482916e-31] [ 1.29482916e-31 -1.07902430e-31 4.31609719e-32] [-3.79546615e-64 -6.47414578e-32 8.63219437e-32] [ 2.15804859e-32 8.63219437e-32 8.63219437e-32] [-1.51063402e-31 1.72643887e-31 -3.66868261e-31] [ 3.02126803e-31 6.47414578e-32 -4.31609719e-32] [ 2.15804859e-32 4.98227024e-49 -4.31609719e-32]] stress = [ 1.50175144e-12 1.50175144e-12 1.50175144e-12 -3.31552745e-28 7.83447855e-60 3.15037684e-61] energy per atom = -2.8737951651513276 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0