element(s): ['Ga', 'N'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2456'] model name: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.2456, 0, 0], [0, 4.2456, 0], [0, 0, 4.2456]] ========================================= Step Time Energy fmax BFGS: 0 15:40:37 -17.411096 0.657979 BFGS: 1 15:40:37 -17.429127 0.620764 BFGS: 2 15:40:37 -17.506770 0.411157 BFGS: 3 15:40:37 -17.551444 0.180941 BFGS: 4 15:40:37 -17.561339 0.015403 BFGS: 5 15:40:37 -17.561408 0.000509 BFGS: 6 15:40:37 -17.561408 0.000001 BFGS: 7 15:40:37 -17.561408 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3237658577710743e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.69636341e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.46826399e-67 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [3.85492192e-66 5.54454511e-34 5.00000000e-01]] cellpar = Cell([[4.168269690841963, -3.130764699229276e-32, 2.2332111975943733e-32], [-2.8980473384759533e-32, 4.168269690841963, 8.21237303335652e-18], [-7.444956684177779e-33, 8.212373033356548e-18, 4.168269690841963]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.32376586e-11 -1.32376586e-11 -1.32376586e-11 1.79678323e-28 -1.15466933e-37 1.91747804e-54] energy per atom = -2.195176024717025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0