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: Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004 ==== 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 17:15:46 -4.700532 7.505303 BFGS: 1 17:15:46 -5.020578 5.356757 BFGS: 2 17:15:46 -5.241823 3.545346 BFGS: 3 17:15:46 -5.379982 2.026276 BFGS: 4 17:15:46 -5.448666 0.760272 BFGS: 5 17:15:46 -5.461500 0.107101 BFGS: 6 17:15:46 -5.461780 0.007049 BFGS: 7 17:15:46 -5.461781 0.000072 BFGS: 8 17:15:46 -5.461781 0.000000 BFGS: 9 17:15:46 -5.461781 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.2444492253132933e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N'] basis = [[2.50000000e-01 7.52316385e-36 7.30326050e-01] [7.50000000e-01 0.00000000e+00 2.69673950e-01]] cellpar = Cell([[7.3041, -2.3871075112463795e-51, 0.0], [5.273558533939119e-35, 3.359, 0.0], [0.0, 0.0, 1.4722805712048914]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.85324909e-173 1.68102080e-102 -2.24444923e-014 0.00000000e+000 0.00000000e+000 5.58153228e-138] energy per atom = -2.73089054610533 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0