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 12:12:08 -95.402279 14.545191 BFGS: 1 12:12:08 -97.327769 11.193529 BFGS: 2 12:12:08 -98.778983 8.214904 BFGS: 3 12:12:09 -99.809006 5.571715 BFGS: 4 12:12:09 -100.465573 3.230142 BFGS: 5 12:12:09 -100.791603 1.159750 BFGS: 6 12:12:09 -100.848303 0.167940 BFGS: 7 12:12:09 -100.849473 0.003113 BFGS: 8 12:12:09 -100.849473 0.000018 BFGS: 9 12:12:09 -100.849473 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1255311660370767e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'U', 'U', 'U', 'U'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] [0.5 0.5 0.5] [0.5 0. 0. ] [0. 0.5 0. ] [0. 0. 0.5]] cellpar = Cell([[5.294796283631497, -1.7661740452511322e-32, 1.341861215390271e-33], [-2.2133839566606282e-32, 5.294796283631497, -9.16342395685737e-18], [-2.4225618989987094e-32, -9.16342395685737e-18, 5.294796283631497]]) 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 = [-1.12553117e-10 -1.12553117e-10 -1.12553117e-10 -2.30370961e-26 7.32775092e-35 -7.28403043e-51] energy per atom = -12.606184147822875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0