element(s): ['N', 'U'] 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: ['5.1141'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'U'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[5.1141, 0, 0], [0, 5.1141, 0], [0, 0, 5.1141]] ========================================= Step Time Energy fmax BFGS: 0 14:36:53 -95.402279 14.5452 BFGS: 1 14:36:53 -97.327769 11.1935 BFGS: 2 14:36:53 -98.778983 8.2149 BFGS: 3 14:36:53 -99.809006 5.5717 BFGS: 4 14:36:53 -100.465573 3.2301 BFGS: 5 14:36:53 -100.791603 1.1598 BFGS: 6 14:36:53 -100.848303 0.1679 BFGS: 7 14:36:53 -100.849473 0.0031 BFGS: 8 14:36:53 -100.849473 0.0000 BFGS: 9 14:36:53 -100.849473 0.0000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1255672313880379e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'U', 'U', 'U', 'U'] 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 2.90992112e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [5.16905829e-49 5.00000000e-01 2.90992112e-34] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.294796283631495, 1.5787233840005533e-32, 8.122660265935231e-33], [2.6956750648658907e-32, 5.294796283631495, -2.3437931023271695e-17], [-2.6216174070489195e-33, -2.343793102327167e-17, 5.294796283631495]]) 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 = [-1.12556723e-10 -1.12556723e-10 -1.12556723e-10 -6.95794144e-27 -3.66387546e-35 -2.03714605e-51] energy per atom = -12.60618414782288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0