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 14:58:41 -39.285309 3.487271 BFGS: 1 14:58:41 -39.793682 3.316567 BFGS: 2 14:58:41 -40.278614 3.149975 BFGS: 3 14:58:41 -40.738905 2.988013 BFGS: 4 14:58:41 -41.175243 2.830570 BFGS: 5 14:58:42 -41.588297 2.677535 BFGS: 6 14:58:42 -41.978719 2.528803 BFGS: 7 14:58:42 -42.347148 2.384269 BFGS: 8 14:58:42 -42.694204 2.243830 BFGS: 9 14:58:42 -43.020496 2.107388 BFGS: 10 14:58:42 -43.326616 1.974845 BFGS: 11 14:58:42 -43.613140 1.846105 BFGS: 12 14:58:42 -43.880633 1.721076 BFGS: 13 14:58:42 -44.129644 1.599668 BFGS: 14 14:58:42 -44.360710 1.481791 BFGS: 15 14:58:42 -44.574353 1.367359 BFGS: 16 14:58:42 -44.771085 1.256287 BFGS: 17 14:58:42 -44.951404 1.148493 BFGS: 18 14:58:42 -45.115793 1.043896 BFGS: 19 14:58:42 -45.264728 0.942416 BFGS: 20 14:58:42 -45.398670 0.843978 BFGS: 21 14:58:42 -45.518070 0.748505 BFGS: 22 14:58:42 -45.623366 0.655925 BFGS: 23 14:58:42 -45.714988 0.566164 BFGS: 24 14:58:42 -45.793353 0.479154 BFGS: 25 14:58:42 -45.858868 0.394825 BFGS: 26 14:58:42 -45.911931 0.313111 BFGS: 27 14:58:42 -45.952929 0.233946 BFGS: 28 14:58:42 -45.977696 0.083179 BFGS: 29 14:58:42 -45.980660 0.012092 BFGS: 30 14:58:42 -45.980723 0.000182 BFGS: 31 14:58:42 -45.980723 0.000000 BFGS: 32 14:58:42 -45.980723 0.000000 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