element(s): ['Al', '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: ['4.4022'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 216 cell = [[4.4022, 0, 0], [0, 4.4022, 0], [0, 0, 4.4022]] ========================================= Step Time Energy fmax BFGS: 0 19:02:58 -128.606930 9.537977 BFGS: 1 19:02:59 -129.932982 8.106037 BFGS: 2 19:02:59 -131.027077 6.440726 BFGS: 3 19:02:59 -131.852114 4.513587 BFGS: 4 19:02:59 -132.367364 2.301151 BFGS: 5 19:02:59 -132.525671 0.248427 BFGS: 6 19:02:59 -132.527369 0.015548 BFGS: 7 19:02:59 -132.527375 0.000096 BFGS: 8 19:02:59 -132.527375 0.000000 BFGS: 9 19:02:59 -132.527375 0.000000 Minimization converged after 9 steps. Maximum force component: 3.2539840365168174e-29 eV/Angstrom Maximum stress component: 1.6419771520586907e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', '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([[4.267153258989953, -5.2978495424519064e-33, -5.17694772467049e-34], [3.0129535213728853e-33, 4.267153258989953, 8.904127572757344e-18], [1.1824628469715712e-33, 8.904127572757344e-18, 4.267153258989953]]) forces = [[ 1.12206346e-30 1.12206346e-30 8.41547596e-31] [ 5.61031730e-31 5.61031730e-31 5.61031730e-31] [ 5.61031730e-31 8.41547596e-31 -1.12206346e-30] [ 8.41547596e-31 1.12206346e-30 1.12206346e-30] [-7.85444423e-30 -3.02957134e-29 3.25398404e-29] [ 1.41485190e-29 1.35611889e-29 6.21517964e-30] [-1.08173931e-29 -2.01971423e-29 -6.73238077e-30] [ 2.80515865e-30 1.02388291e-29 -1.34647615e-29]] stress = [ 1.64197715e-14 1.64197715e-14 1.64197715e-14 6.09161160e-31 -2.88823610e-32 -7.77762269e-49] energy per atom = -16.565921906248487 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0