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_2005SiII_SiC__MO_408791041969_004 ==== 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 14:58:42 -39.285308 3.487271 BFGS: 1 14:58:42 -39.793681 3.316567 BFGS: 2 14:58:42 -40.278613 3.149975 BFGS: 3 14:58:42 -40.738905 2.988013 BFGS: 4 14:58:42 -41.175243 2.830570 BFGS: 5 14:58:42 -41.588296 2.677535 BFGS: 6 14:58:42 -41.978718 2.528803 BFGS: 7 14:58:42 -42.347147 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 -43.326615 1.974845 BFGS: 11 14:58:42 -43.613139 1.846105 BFGS: 12 14:58:42 -43.880632 1.721076 BFGS: 13 14:58:42 -44.129643 1.599668 BFGS: 14 14:58:42 -44.360709 1.481791 BFGS: 15 14:58:42 -44.574353 1.367359 BFGS: 16 14:58:42 -44.771085 1.256287 BFGS: 17 14:58:43 -44.951403 1.148493 BFGS: 18 14:58:43 -45.115793 1.043896 BFGS: 19 14:58:43 -45.264728 0.942417 BFGS: 20 14:58:43 -45.398670 0.843978 BFGS: 21 14:58:43 -45.518069 0.748505 BFGS: 22 14:58:43 -45.623366 0.655925 BFGS: 23 14:58:43 -45.714988 0.566164 BFGS: 24 14:58:43 -45.793353 0.479154 BFGS: 25 14:58:43 -45.858868 0.394825 BFGS: 26 14:58:43 -45.911931 0.313111 BFGS: 27 14:58:43 -45.952929 0.233946 BFGS: 28 14:58:43 -45.977695 0.083179 BFGS: 29 14:58:43 -45.980660 0.012092 BFGS: 30 14:58:43 -45.980722 0.000182 BFGS: 31 14:58:43 -45.980722 0.000000 BFGS: 32 14:58:43 -45.980722 0.000000 Minimization converged after 32 steps. Maximum force component: 1.7264388757103975e-31 eV/Angstrom Maximum stress component: 1.499497625058507e-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([[5.252451064923924, 1.2194289649952488e-32, 2.0668667794700553e-33], [8.878979841238429e-33, 5.252451064923924, -5.168691676730955e-18], [-4.710231481633503e-33, -5.168691676730933e-18, 5.252451064923924]]) forces = [[ 2.15804859e-32 2.12363479e-50 -2.15804859e-32] [ 2.15804859e-32 2.15804859e-32 2.15804859e-32] [-1.07902430e-31 8.63219438e-32 -3.23707289e-32] [ 8.63219438e-32 -4.31609719e-32 4.24726958e-50] [-1.72643888e-31 -9.71121868e-32 3.23707289e-32] [-2.15804859e-32 -3.23707289e-32 4.31609719e-32] [ 1.07902430e-32 -7.01365793e-32 -5.56371903e-32] [ 2.15804859e-32 -1.61853645e-32 1.59272609e-50] [-1.07902430e-31 -8.63219438e-32 4.31609719e-32] [-4.31609719e-32 6.47414578e-32 -6.37090437e-50] [-5.39512149e-33 1.07902430e-32 -2.69756074e-32] [-2.15804859e-32 1.07902430e-31 -4.31609719e-32] [ 1.93526952e-65 2.12363479e-50 -2.15804859e-32] [ 1.07902430e-32 -1.51063402e-31 1.48654435e-49] [ 6.47414578e-32 2.15804859e-32 -6.47414578e-32] [-1.61853645e-32 -2.27606688e-33 5.39512149e-33]] stress = [ 1.49949763e-12 1.49949763e-12 1.49949763e-12 -9.91781001e-29 1.54860198e-60 -7.25486276e-61] energy per atom = -2.873795128875881 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0