element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:22:17 -18.648759 22.8759 BFGS: 1 15:22:17 -20.016362 4.2478 BFGS: 2 15:22:17 -20.094192 3.2626 BFGS: 3 15:22:17 -20.325490 2.8670 BFGS: 4 15:22:17 -20.587255 2.3739 BFGS: 5 15:22:17 -20.801385 1.9140 BFGS: 6 15:22:17 -20.971109 1.4855 BFGS: 7 15:22:17 -21.099478 1.0866 BFGS: 8 15:22:17 -21.189371 0.7158 BFGS: 9 15:22:17 -21.243511 0.3713 BFGS: 10 15:22:17 -21.264468 0.0518 BFGS: 11 15:22:17 -21.264906 0.0023 BFGS: 12 15:22:17 -21.264907 0.0000 BFGS: 13 15:22:17 -21.264907 0.0000 Minimization converged after 13 steps. Maximum force component: 6.77935025094737e-32 eV/Angstrom Maximum stress component: 3.4180292657922557e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[3.37917892e-35 0.00000000e+00 2.50000000e-01] [0.00000000e+00 2.86242316e-35 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.750031172726666, -1.3721696307288568e-17, 8.525134761624381e-38], [-1.375015586363333, 2.381596856780405, -1.8178729613935082e-37], [-2.470049972940175e-36, 1.530367661304609e-35, 8.333199999999998]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.25978342e-32 -3.91405969e-32 -6.59245223e-66] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.77935025e-32 -3.91405969e-32 4.38867388e-69]] stress = [-3.41802927e-10 -3.41802927e-10 -2.36560530e-81 6.27711018e-46 -1.01314058e-46 8.16733502e-26] energy per atom = -5.3162266908234646 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0