element(s): ['Al', '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: ['4.0676'] 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. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.0676, 0, 0], [0, 4.0676, 0], [0, 0, 4.0676]] ========================================= Step Time Energy fmax BFGS: 0 15:25:37 -178.924231 28.039223 BFGS: 1 15:25:37 -183.127209 27.941717 BFGS: 2 15:25:37 -187.299722 27.668983 BFGS: 3 15:25:37 -191.420577 27.249640 BFGS: 4 15:25:37 -195.466237 26.662672 BFGS: 5 15:25:37 -199.409820 25.884431 BFGS: 6 15:25:37 -203.220678 24.888307 BFGS: 7 15:25:37 -206.863928 23.644363 BFGS: 8 15:25:37 -210.299919 22.118913 BFGS: 9 15:25:38 -213.487226 20.308523 BFGS: 10 15:25:38 -216.372921 18.103248 BFGS: 11 15:25:38 -218.903348 15.618626 BFGS: 12 15:25:38 -221.021831 12.545691 BFGS: 13 15:25:38 -222.640844 8.948288 BFGS: 14 15:25:38 -223.676684 4.757942 BFGS: 15 15:25:38 -224.034739 0.102479 BFGS: 16 15:25:38 -224.034889 0.007489 BFGS: 17 15:25:38 -224.034890 0.000011 BFGS: 18 15:25:38 -224.034890 0.000000 Minimization converged after 18 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.60383199115087e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', '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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.35825025e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.89985058e-51] [0.00000000e+00 5.00000000e-01 8.35825025e-34] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[3.686761966367802, -7.622308593483204e-33, 1.0060063468180473e-34], [-2.129020288198413e-33, 3.686761966367802, 1.498945584442228e-17], [4.959496074755031e-35, 1.4989455844422275e-17, 3.6867619663678024]]) 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 = [-1.60383199e-10 -1.60383199e-10 -1.60383199e-10 2.31035850e-28 3.02279718e-34 -3.61420846e-52] energy per atom = -28.004361280786945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0