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_001 ==== 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 16:20:41 -26.589022 0.409586 BFGS: 1 16:20:41 -26.595968 0.381818 BFGS: 2 16:20:42 -26.634876 0.133674 BFGS: 3 16:20:42 -26.639981 0.008327 BFGS: 4 16:20:42 -26.640000 0.000166 BFGS: 5 16:20:42 -26.640000 0.000000 BFGS: 6 16:20:42 -26.640000 0.000000 Minimization converged after 6 steps. Maximum force component: 1.1044639525969775e-30 eV/Angstrom Maximum stress component: 4.2894134140350065e-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([[4.4802380558080035, 3.6540286590997135e-33, 1.3406821255213145e-34], [-1.8340695328512137e-33, 4.4802380558080035, -7.111046505612693e-19], [-2.6478960861987477e-34, -7.111046505612683e-19, 4.4802380558080035]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.15048328e-33 9.38320428e-67 3.44274647e-68] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.47261860e-31 3.68154651e-32 -2.66912122e-31] [-3.30188702e-31 2.39300523e-31 -1.04003689e-30] [ 3.22135320e-32 2.94523721e-31 -1.10446395e-30] [ 3.68154651e-32 5.33824244e-31 -4.41785581e-31]] stress = [-4.28941341e-13 -4.28941341e-13 -4.28941341e-13 -3.28665514e-30 5.29462029e-63 4.61284955e-62] energy per atom = -3.330000000117581 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0