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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 14:13:22 -71.968912 7.3793 BFGS: 1 14:13:22 -73.035870 6.8306 BFGS: 2 14:13:22 -74.012897 6.1781 BFGS: 3 14:13:22 -74.883468 5.4089 BFGS: 4 14:13:22 -75.628982 4.5081 BFGS: 5 14:13:22 -76.228517 3.4596 BFGS: 6 14:13:22 -76.658546 2.2448 BFGS: 7 14:13:22 -76.892975 0.8468 BFGS: 8 14:13:22 -76.927392 0.1023 BFGS: 9 14:13:22 -76.927874 0.0039 BFGS: 10 14:13:23 -76.927874 0.0000 BFGS: 11 14:13:23 -76.927874 0.0000 Minimization converged after 11 steps. Maximum force component: 4.111014831084668e-30 eV/Angstrom Maximum stress component: 2.6087093218086345e-10 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([[4.312825173659283, 1.7183130710885216e-33, 2.3779689232017364e-34], [2.6847661789751643e-33, 4.312825173659283, 6.0827653410111485e-18], [-2.117396884462825e-34, 6.082765341011147e-18, 4.312825173659283]]) forces = [[ 3.54397830e-32 -5.31596745e-32 7.08795661e-32] [ 7.08795661e-32 1.77198915e-32 1.77198915e-32] [ 7.08795661e-32 -1.77198915e-32 8.85994576e-32] [ 7.08795661e-32 1.77198915e-32 2.65798373e-32] [ 1.41759132e-31 2.40990525e-30 2.40990525e-30] [-1.47961094e-30 -4.11101483e-30 -7.08795661e-31] [ 1.56821040e-30 3.04782134e-30 -7.08795661e-31] [-7.79675227e-31 -3.75661700e-30 3.18958047e-30]] stress = [-2.60870932e-10 -2.60870932e-10 -2.60870932e-10 1.96915272e-28 3.53423546e-33 2.73463091e-51] energy per atom = -9.615984279535008 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0