element(s): ['N'] AFLOW prototype label: A_oP2_51_e Parameter names: ['a', 'b/a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3041', '0.4598787', '0.18035076', '0.73032605'] model name: Sim_LAMMPS_Polymorphic_NordAlbeErhart_2003_GaN__SM_333071728528_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.25 0. 0.73032605]] spacegroup = 51 cell = [[7.3041, 0, 0], [0, 3.359, 0], [0, 0, 1.3173]] ========================================= Step Time Energy fmax BFGS: 0 17:03:17 -4.700532 7.5053 BFGS: 1 17:03:17 -5.020578 5.3568 BFGS: 2 17:03:17 -5.241823 3.5454 BFGS: 3 17:03:17 -5.379982 2.0263 BFGS: 4 17:03:18 -5.448666 0.7603 BFGS: 5 17:03:18 -5.461499 0.1071 BFGS: 6 17:03:18 -5.461780 0.0071 BFGS: 7 17:03:18 -5.461781 0.0001 BFGS: 8 17:03:18 -5.461781 0.0000 BFGS: 9 17:03:18 -5.461781 0.0000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.338935623985063e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N'] basis = [[0.25 0. 0.73032605] [0.75 0. 0.26967395]] cellpar = Cell([7.3041, 3.359, 1.4722787423080017]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 0.00000000e+00 0.00000000e+00 -6.33893562e-14 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.7308905480296373 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0