element(s): ['Ga', 'N'] AFLOW prototype label: AB_cF8_216_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5262'] model name: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 216 cell = [[4.5262, 0, 0], [0, 4.5262, 0], [0, 0, 4.5262]] ========================================= Step Time Energy fmax BFGS: 0 20:11:18 -26.589022 0.409586 BFGS: 1 20:11:18 -26.595968 0.381818 BFGS: 2 20:11:18 -26.634876 0.133674 BFGS: 3 20:11:18 -26.639981 0.008327 BFGS: 4 20:11:18 -26.640000 0.000166 BFGS: 5 20:11:18 -26.640000 0.000000 BFGS: 6 20:11:18 -26.640000 0.000000 Minimization converged after 6 steps. Maximum force component: 4.878049123969985e-31 eV/Angstrom Maximum stress component: 4.2829937722807005e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'N', 'N', 'N', 'N'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ] [0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75]] cellpar = Cell([[4.480238055808004, -5.502353516490965e-33, -2.898501766975318e-34], [6.157938483390333e-34, 4.480238055808004, -1.0195204198324876e-18], [7.757962720372665e-34, -1.0195204198324882e-18, 4.480238055808004]]) forces = [[-4.12381962e-66 -1.84077325e-32 -9.20386627e-33] [-1.84077325e-32 -9.20386627e-33 -1.84077325e-32] [-4.45251664e-66 -9.20386627e-33 -1.84077325e-32] [-9.20386627e-33 -1.84077325e-32 -1.84077325e-32] [-2.76115988e-32 -4.87804912e-31 9.20386627e-32] [ 3.68154651e-32 2.39300523e-31 -1.19650262e-31] [-1.10446395e-31 -4.69397180e-31 -1.15048328e-31] [-5.52231976e-32 2.94523721e-31 -2.85319854e-31]] stress = [-4.28299377e-13 -4.28299377e-13 -4.28299377e-13 1.21482273e-29 -1.22814112e-33 3.42503481e-50] energy per atom = -3.330000000117583 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0