element(s): ['B', '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: ['3.625'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 216 cell = [[3.625, 0, 0], [0, 3.625, 0], [0, 0, 3.625]] ========================================= Step Time Energy fmax BFGS: 0 20:05:22 -125.587255 11.880703 BFGS: 1 20:05:22 -127.290348 10.796646 BFGS: 2 20:05:23 -128.816523 9.517989 BFGS: 3 20:05:23 -130.143077 8.080794 BFGS: 4 20:05:23 -131.227894 6.340040 BFGS: 5 20:05:23 -132.031284 4.323074 BFGS: 6 20:05:23 -132.510003 2.008142 BFGS: 7 20:05:23 -132.624727 0.290671 BFGS: 8 20:05:24 -132.626985 0.015391 BFGS: 9 20:05:24 -132.626992 0.000110 BFGS: 10 20:05:24 -132.626992 0.000000 BFGS: 11 20:05:24 -132.626992 0.000000 Minimization converged after 11 steps. Maximum force component: 9.585597246606596e-30 eV/Angstrom Maximum stress component: 2.292213775288311e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 1.28395330e-34 0.00000000e+00] [1.26786858e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[3.4717680294876896, 4.194306369028215e-33, -1.0637917113525167e-32], [-1.1717860357425864e-32, 3.4717680294876896, 1.7245546380806278e-17], [-1.4589381447634888e-33, 1.7245546380806278e-17, 3.4717680294876896]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.28228506e-31 2.28228506e-31 2.28228506e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.36937104e-30 8.21622621e-30 3.08108483e-30] [-2.68168494e-30 -8.62989038e-30 2.42492787e-31] [ 3.08108483e-30 9.58559725e-30 -1.36937104e-30] [ 1.36937104e-30 -6.84685518e-30 -7.30331219e-30]] stress = [2.29221378e-14 2.29221378e-14 2.29221378e-14 4.36843430e-31 6.54484001e-32 1.43360912e-47] energy per atom = -16.578373956290474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0