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_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 ==== 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 16:31:10 -19.502806 0.126218 BFGS: 1 16:31:10 -19.503440 0.108270 BFGS: 2 16:31:10 -19.505246 0.003438 BFGS: 3 16:31:10 -19.505248 0.000102 BFGS: 4 16:31:10 -19.505248 0.000000 BFGS: 5 16:31:10 -19.505248 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.936315210570966e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.27910457e-37 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.5162327653192116, 2.8494301322933566e-33, 1.670820495626002e-34], [3.2140631468020053e-33, 3.5162327653192116, -2.38710883039958e-20], [-1.2082358911297228e-33, -2.3871088303994193e-20, 3.5162327653192116]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.93631521e-13 -2.93631521e-13 -2.93631521e-13 1.76551099e-29 4.67311542e-35 -2.15859629e-51] energy per atom = -4.876312065473168 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0