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: Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 ==== 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 14:24:22 4.504920 16.8638 BFGS: 1 14:24:22 -0.638983 9.1868 BFGS: 2 14:24:22 -3.362402 4.5236 BFGS: 3 14:24:22 -4.547701 1.6332 BFGS: 4 14:24:22 -4.778265 0.4519 BFGS: 5 14:24:22 -4.800422 0.0649 BFGS: 6 14:24:22 -4.800916 0.0031 BFGS: 7 14:24:22 -4.800917 0.0000 BFGS: 8 14:24:22 -4.800917 0.0000 Minimization converged after 8 steps. Maximum force component: 5.228066191913573e-09 eV/Angstrom Maximum stress component: 8.70565727211584e-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([[5.923561297644563, -9.451066967886895e-36, 0.0], [2.3343840707002242e-35, 5.923561297644563, 0.0], [0.0, 0.0, 5.923561297644563]]) forces = [[ 5.22806619e-09 5.22806619e-09 5.22806619e-09] [-5.22806619e-09 -5.22806619e-09 5.22806619e-09] [-5.22806619e-09 5.22806619e-09 -5.22806619e-09] [ 5.22806619e-09 -5.22806619e-09 -5.22806619e-09] [-5.22806619e-09 -5.22806619e-09 -5.22806619e-09] [ 5.22806619e-09 5.22806619e-09 -5.22806619e-09] [ 5.22806619e-09 -5.22806619e-09 5.22806619e-09] [-5.22806619e-09 5.22806619e-09 5.22806619e-09]] stress = [-8.70565727e-11 -8.70565727e-11 -8.70565727e-11 0.00000000e+00 0.00000000e+00 -3.62128427e-62] energy per atom = -0.6001146643669301 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0