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 15:05:25 -39.285309 3.487271 BFGS: 1 15:05:25 -39.793682 3.316567 BFGS: 2 15:05:25 -40.278614 3.149975 BFGS: 3 15:05:25 -40.738905 2.988013 BFGS: 4 15:05:25 -41.175243 2.830570 BFGS: 5 15:05:25 -41.588297 2.677535 BFGS: 6 15:05:25 -41.978719 2.528803 BFGS: 7 15:05:25 -42.347148 2.384269 BFGS: 8 15:05:25 -42.694204 2.243830 BFGS: 9 15:05:25 -43.020496 2.107388 BFGS: 10 15:05:25 -43.326616 1.974845 BFGS: 11 15:05:25 -43.613140 1.846105 BFGS: 12 15:05:25 -43.880633 1.721076 BFGS: 13 15:05:25 -44.129644 1.599668 BFGS: 14 15:05:25 -44.360710 1.481791 BFGS: 15 15:05:25 -44.574353 1.367359 BFGS: 16 15:05:25 -44.771085 1.256287 BFGS: 17 15:05:25 -44.951404 1.148493 BFGS: 18 15:05:25 -45.115793 1.043896 BFGS: 19 15:05:25 -45.264728 0.942416 BFGS: 20 15:05:25 -45.398670 0.843978 BFGS: 21 15:05:25 -45.518070 0.748505 BFGS: 22 15:05:25 -45.623366 0.655925 BFGS: 23 15:05:25 -45.714988 0.566164 BFGS: 24 15:05:25 -45.793353 0.479154 BFGS: 25 15:05:25 -45.858868 0.394825 BFGS: 26 15:05:25 -45.911931 0.313111 BFGS: 27 15:05:26 -45.952929 0.233946 BFGS: 28 15:05:26 -45.977696 0.083179 BFGS: 29 15:05:26 -45.980660 0.012092 BFGS: 30 15:05:26 -45.980723 0.000182 BFGS: 31 15:05:26 -45.980723 0.000000 BFGS: 32 15:05:26 -45.980723 0.000000 Minimization converged after 32 steps. Maximum force component: 3.4528777496768274e-31 eV/Angstrom Maximum stress component: 1.5017340726314356e-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([[5.252451062271034, 5.948414040061826e-34, 5.967787001296963e-34], [-2.9032163703170414e-33, 5.252451062271034, -2.862193798637709e-17], [2.0740081889433909e-32, -2.8621937986377084e-17, 5.252451062271034]]) forces = [[-8.90195045e-32 1.02507308e-31 6.47414578e-32] [-7.01365793e-32 3.23707289e-32 1.07902430e-32] [-2.45428583e-64 -1.72643887e-31 -8.63219437e-32] [ 1.88829252e-31 9.71121867e-32 -7.55317008e-32] [-3.45287775e-31 -2.15804859e-32 1.51063402e-31] [ 2.15804859e-32 8.63219437e-32 -1.07902430e-32] [ 1.72643887e-31 -4.31609719e-32 2.35195082e-49] [-6.47414578e-32 4.31609719e-32 2.15804859e-32] [-2.75151196e-31 1.01158528e-31 9.17170652e-32] [ 1.40273159e-31 3.23707289e-32 2.53570710e-31] [ 7.15698092e-65 -1.29482916e-31 7.05585247e-49] [ 5.39512148e-32 -3.77658504e-32 -2.05014616e-31] [-8.63219437e-32 5.93463363e-32 1.78039009e-31] [-8.63219437e-32 -2.37385345e-31 -8.63219437e-32] [ 5.39512148e-33 1.94224373e-31 -9.71121867e-32] [-1.29482916e-31 4.31609719e-32 4.31609719e-32]] stress = [1.50173407e-12 1.50173407e-12 1.50173407e-12 3.27960934e-28 1.86159493e-34 4.40016396e-50] energy per atom = -2.8737951651513294 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0