element(s): ['N'] AFLOW prototype label: A_cP8_205_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8863', '0.054565089'] model name: SW_BereSerra_2006_GaN__MO_861114678890_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.05456509 0.05456509 0.05456509]] spacegroup = 205 cell = [[5.8863, 0, 0], [0, 5.8863, 0], [0, 0, 5.8863]] ========================================= Step Time Energy fmax BFGS: 0 13:05:28 4.504920 16.8638 BFGS: 1 13:05:28 -0.638983 9.1868 BFGS: 2 13:05:28 -3.362402 4.5236 BFGS: 3 13:05:28 -4.547701 1.6332 BFGS: 4 13:05:28 -4.778265 0.4519 BFGS: 5 13:05:28 -4.800422 0.0650 BFGS: 6 13:05:28 -4.800916 0.0031 BFGS: 7 13:05:28 -4.800917 0.0000 BFGS: 8 13:05:28 -4.800917 0.0000 Minimization converged after 8 steps. Maximum force component: 4.80050032680996e-09 eV/Angstrom Maximum stress component: 7.993684802062433e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.07303589 0.07303589 0.07303589] [0.42696411 0.92696411 0.57303589] [0.92696411 0.57303589 0.42696411] [0.57303589 0.42696411 0.92696411] [0.92696411 0.92696411 0.92696411] [0.57303589 0.07303589 0.42696411] [0.07303589 0.42696411 0.57303589] [0.42696411 0.57303589 0.07303589]] cellpar = Cell([[5.923561294565832, -5.407014573137258e-36, 0.0], [-3.2499848808773965e-35, 5.923561294565832, 0.0], [0.0, 0.0, 5.923561294565832]]) forces = [[ 4.80050033e-09 4.80050033e-09 4.80050033e-09] [-4.80050033e-09 -4.80050033e-09 4.80050033e-09] [-4.80050033e-09 4.80050033e-09 -4.80050033e-09] [ 4.80050033e-09 -4.80050033e-09 -4.80050033e-09] [-4.80050033e-09 -4.80050033e-09 -4.80050033e-09] [ 4.80050033e-09 4.80050033e-09 -4.80050033e-09] [ 4.80050033e-09 -4.80050033e-09 4.80050033e-09] [-4.80050033e-09 4.80050033e-09 4.80050033e-09]] stress = [-7.99368480e-11 -7.99368480e-11 -7.99368480e-11 0.00000000e+00 0.00000000e+00 2.34187347e-34] energy per atom = -0.6001146638018777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0