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_NordAlbeErhart_2003_GaN__SM_333071728528_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 -39.638849 0.2188 BFGS: 1 14:24:22 -39.637672 0.3152 BFGS: 2 14:24:22 -39.640000 0.0023 BFGS: 3 14:24:22 -39.640000 0.0000 BFGS: 4 14:24:22 -39.640000 0.0000 Minimization converged after 4 steps. Maximum force component: 1.197875576508523e-09 eV/Angstrom Maximum stress component: 1.5057381696750678e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.05443818 0.05443818 0.05443818] [0.44556182 0.94556182 0.55443818] [0.94556182 0.55443818 0.44556182] [0.55443818 0.44556182 0.94556182] [0.94556182 0.94556182 0.94556182] [0.55443818 0.05443818 0.44556182] [0.05443818 0.44556182 0.55443818] [0.44556182 0.55443818 0.05443818]] cellpar = Cell([[5.8861220563925, 8.321086567815369e-41, 0.0], [-6.390952133175519e-38, 5.8861220563925, 0.0], [0.0, 0.0, 5.8861220563925]]) forces = [[ 1.19787558e-09 1.19787558e-09 1.19787558e-09] [-1.19787558e-09 -1.19787558e-09 1.19787558e-09] [-1.19787558e-09 1.19787558e-09 -1.19787558e-09] [ 1.19787558e-09 -1.19787558e-09 -1.19787558e-09] [-1.19787558e-09 -1.19787558e-09 -1.19787558e-09] [ 1.19787558e-09 1.19787558e-09 -1.19787558e-09] [ 1.19787558e-09 -1.19787558e-09 1.19787558e-09] [-1.19787558e-09 1.19787558e-09 1.19787558e-09]] stress = [-1.50573817e-11 -1.50573817e-11 -1.50573817e-11 0.00000000e+00 0.00000000e+00 2.79311687e-65] energy per atom = -4.955000017080316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0