element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 15:37:53 -19.464224 24.338551 BFGS: 1 15:37:53 -22.664791 12.669058 BFGS: 2 15:37:53 -24.317483 11.759994 BFGS: 3 15:37:53 -24.649910 10.762311 BFGS: 4 15:37:53 -24.858857 1.246180 BFGS: 5 15:37:53 -24.936602 1.283077 BFGS: 6 15:37:53 -24.670786 7.022384 BFGS: 7 15:37:53 -24.974870 0.996941 BFGS: 8 15:37:53 -24.999677 0.863876 BFGS: 9 15:37:53 -24.748488 6.428542 BFGS: 10 15:37:53 -25.017247 0.760644 BFGS: 11 15:37:53 -25.029434 0.676490 BFGS: 12 15:37:53 -24.791994 5.952546 BFGS: 13 15:37:53 -25.038352 0.606606 BFGS: 14 15:37:53 -25.044883 0.548898 BFGS: 15 15:37:53 -24.811923 5.721863 BFGS: 16 15:37:53 -25.049819 0.500456 BFGS: 17 15:37:53 -25.053431 0.315400 BFGS: 18 15:37:53 -25.051733 0.571423 BFGS: 19 15:37:53 -25.054197 0.001262 BFGS: 20 15:37:53 -25.054197 0.000009 BFGS: 21 15:37:53 -25.054197 0.000000 BFGS: 22 15:37:53 -25.054197 0.000000 Minimization converged after 22 steps. Maximum force component: 4.745994254149295e-09 eV/Angstrom Maximum stress component: 5.89169342603828e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.44510172e-35 8.06659983e-01 2.50000000e-01] [2.17469281e-35 1.93340017e-01 7.50000000e-01] [5.00000000e-01 3.06659983e-01 2.50000000e-01] [5.00000000e-01 6.93340017e-01 7.50000000e-01] [3.80870064e-01 4.93006083e-01 2.50000000e-01] [6.19129936e-01 5.06993917e-01 7.50000000e-01] [6.19129936e-01 4.93006083e-01 2.50000000e-01] [3.80870064e-01 5.06993917e-01 7.50000000e-01] [8.80870064e-01 9.93006083e-01 2.50000000e-01] [1.19129936e-01 6.99391664e-03 7.50000000e-01] [1.19129936e-01 9.93006083e-01 2.50000000e-01] [8.80870064e-01 6.99391664e-03 7.50000000e-01]] cellpar = Cell([[9.645744918650417, 1.386811701756743e-36, 0.0], [-2.091868731889865e-35, 3.7937050481893673, 0.0], [0.0, 0.0, 7.033799999999997]]) forces = [[ 2.61696596e-44 -4.74599425e-09 0.00000000e+00] [-2.61696596e-44 4.74599425e-09 0.00000000e+00] [ 2.61696596e-44 -4.74599425e-09 0.00000000e+00] [-2.61696596e-44 4.74599425e-09 0.00000000e+00] [ 1.64961420e-09 2.37299775e-09 0.00000000e+00] [-1.64961420e-09 -2.37299775e-09 0.00000000e+00] [-1.64961420e-09 2.37299775e-09 0.00000000e+00] [ 1.64961420e-09 -2.37299775e-09 0.00000000e+00] [ 1.64961420e-09 2.37299775e-09 0.00000000e+00] [-1.64961420e-09 -2.37299775e-09 0.00000000e+00] [-1.64961420e-09 2.37299775e-09 0.00000000e+00] [ 1.64961420e-09 -2.37299775e-09 0.00000000e+00]] stress = [ 5.89169343e-11 -5.21413017e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.36838034e-34] energy per atom = -2.0878497873557875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0