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 15:05:25 -39.285308 3.487271 BFGS: 1 15:05:25 -39.793681 3.316567 BFGS: 2 15:05:25 -40.278613 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 -41.588296 2.677535 BFGS: 6 15:05:25 -41.978718 2.528803 BFGS: 7 15:05:25 -42.347147 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 -43.326615 1.974845 BFGS: 11 15:05:25 -43.613139 1.846105 BFGS: 12 15:05:26 -43.880632 1.721076 BFGS: 13 15:05:26 -44.129643 1.599668 BFGS: 14 15:05:26 -44.360709 1.481791 BFGS: 15 15:05:26 -44.574353 1.367359 BFGS: 16 15:05:26 -44.771085 1.256287 BFGS: 17 15:05:26 -44.951403 1.148493 BFGS: 18 15:05:26 -45.115793 1.043896 BFGS: 19 15:05:26 -45.264728 0.942417 BFGS: 20 15:05:26 -45.398670 0.843978 BFGS: 21 15:05:26 -45.518069 0.748505 BFGS: 22 15:05:26 -45.623366 0.655925 BFGS: 23 15:05:26 -45.714988 0.566164 BFGS: 24 15:05:26 -45.793353 0.479154 BFGS: 25 15:05:26 -45.858868 0.394825 BFGS: 26 15:05:26 -45.911931 0.313111 BFGS: 27 15:05:26 -45.952929 0.233946 BFGS: 28 15:05:26 -45.977695 0.083179 BFGS: 29 15:05:26 -45.980660 0.012092 BFGS: 30 15:05:26 -45.980722 0.000182 BFGS: 31 15:05:26 -45.980722 0.000000 BFGS: 32 15:05:26 -45.980722 0.000000 Minimization converged after 32 steps. Maximum force component: 5.42715502042165e-31 eV/Angstrom Maximum stress component: 1.4992644545027693e-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, 1.1602152513572066e-33, 2.6248346754097427e-32], [-5.410130326330398e-33, 5.252451064923924, 3.2770831679459475e-17], [7.606909324671003e-33, 3.2770831679459475e-17, 5.252451064923924]]) forces = [[-5.39512149e-33 -2.01965843e-49 -3.23707289e-32] [ 7.01365793e-32 -7.95780419e-32 -3.16963387e-32] [ 7.01365793e-32 1.07902430e-32 6.20438971e-32] [-6.20438971e-32 -1.36437564e-31 -1.34878037e-31] [-4.31609719e-32 -2.96731682e-32 1.07902430e-31] [-2.72453635e-31 -8.63219438e-32 1.71295107e-31] [-8.63219438e-32 -5.39512149e-32 5.93463364e-32] [-1.07902430e-32 -2.83243878e-32 -5.39512149e-33] [-2.15804859e-32 6.39558504e-49 1.02507308e-31] [ 1.18692673e-31 -1.83434131e-31 -1.78039009e-31] [ 2.15804859e-32 4.76691903e-66 1.07845284e-64] [ 1.07902430e-32 9.98097475e-32 2.55425283e-31] [-2.69756074e-33 4.04634111e-32 4.04634111e-33] [-3.64170700e-32 5.42715502e-31 2.18502420e-31] [ 1.05204869e-31 -3.34497532e-31 -1.83434131e-31] [-7.91795155e-65 1.61853645e-32 -4.31609719e-32]] stress = [ 1.49926445e-12 1.49926445e-12 1.49926445e-12 -5.08189129e-28 -4.18858860e-35 4.06073857e-51] energy per atom = -2.87379512887588 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0