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 17:43:14 4.504920 16.863832 BFGS: 1 17:43:14 -0.638983 9.186816 BFGS: 2 17:43:14 -3.362402 4.523610 BFGS: 3 17:43:14 -4.547701 1.633158 BFGS: 4 17:43:14 -4.778265 0.451936 BFGS: 5 17:43:14 -4.800422 0.064954 BFGS: 6 17:43:14 -4.800916 0.003134 BFGS: 7 17:43:14 -4.800917 0.000023 BFGS: 8 17:43:14 -4.800917 0.000000 Minimization converged after 8 steps. Maximum force component: 4.800504497753062e-09 eV/Angstrom Maximum stress component: 7.993691747422741e-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, -1.024430575625951e-35, 0.0], [-1.0936210623737224e-35, 5.923561294565832, 0.0], [0.0, 0.0, 5.923561294565832]]) forces = [[ 4.8005045e-09 4.8005045e-09 4.8005045e-09] [-4.8005045e-09 -4.8005045e-09 4.8005045e-09] [-4.8005045e-09 4.8005045e-09 -4.8005045e-09] [ 4.8005045e-09 -4.8005045e-09 -4.8005045e-09] [-4.8005045e-09 -4.8005045e-09 -4.8005045e-09] [ 4.8005045e-09 4.8005045e-09 -4.8005045e-09] [ 4.8005045e-09 -4.8005045e-09 4.8005045e-09] [-4.8005045e-09 4.8005045e-09 4.8005045e-09]] stress = [-7.99369175e-11 -7.99369175e-11 -7.99369175e-11 0.00000000e+00 0.00000000e+00 2.83760287e-63] 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