element(s): ['Ni'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5048'] model name: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.5048, 0, 0], [0, 3.5048, 0], [0, 0, 3.5048]] ========================================= Step Time Energy fmax BFGS: 0 15:31:50 -6.064274 36.179060 BFGS: 1 15:31:50 -6.843358 32.512555 BFGS: 2 15:31:50 -7.497412 28.900322 BFGS: 3 15:31:50 -8.043462 25.423651 BFGS: 4 15:31:50 -8.494783 22.036018 BFGS: 5 15:31:50 -8.866087 18.797200 BFGS: 6 15:31:50 -9.175971 15.688228 BFGS: 7 15:31:50 -9.441696 12.924072 BFGS: 8 15:31:50 -9.683792 11.114510 BFGS: 9 15:31:50 -9.921194 9.968784 BFGS: 10 15:31:50 -10.137483 9.136260 BFGS: 11 15:31:50 -10.313113 8.659414 BFGS: 12 15:31:50 -10.447476 8.329389 BFGS: 13 15:31:50 -10.539523 8.123481 BFGS: 14 15:31:50 -10.588535 7.753596 BFGS: 15 15:31:50 -10.595901 7.101029 BFGS: 16 15:31:50 -10.570448 6.218780 BFGS: 17 15:31:50 -10.521666 5.057997 BFGS: 18 15:31:50 -10.457815 3.661026 BFGS: 19 15:31:50 -10.390996 2.091122 BFGS: 20 15:31:50 -10.333131 0.443406 BFGS: 21 15:31:50 -10.320355 0.136312 BFGS: 22 15:31:50 -10.315108 0.034565 BFGS: 23 15:31:50 -10.313387 0.000622 BFGS: 24 15:31:50 -10.313417 0.000003 BFGS: 25 15:31:50 -10.313417 0.000000 Minimization converged after 25 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.1364677289650866e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.3997689840671494, 1.203530203220449e-32, 6.213677468502949e-33], [7.241982086266697e-33, 4.3997689840671494, 8.669519689283965e-18], [-6.470991107124935e-33, 8.66951968928399e-18, 4.3997689840671494]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.13646773e-12 -2.13646773e-12 -2.13646773e-12 5.46615434e-30 1.32653733e-35 -5.50404151e-54] energy per atom = 1.069335845452366 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0