element(s): ['Fe', 'Ni'] AFLOW prototype label: AB3_cP4_221_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5687'] model name: EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.5687, 0, 0], [0, 3.5687, 0], [0, 0, 3.5687]] ========================================= Step Time Energy fmax BFGS: 0 13:20:09 -17.699284 0.324890 BFGS: 1 13:20:09 -17.703505 0.281480 BFGS: 2 13:20:09 -17.716305 0.002579 BFGS: 3 13:20:09 -17.716306 0.000010 BFGS: 4 13:20:09 -17.716306 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.915461455066946e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.20889676e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.30747529e-40 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.537459667848598, -3.459902796752304e-40, 1.4431569275787966e-33], [5.807341474333311e-34, 3.537459667848598, 4.643024370542431e-23], [1.0336319615746097e-34, 4.6430243705424385e-23, 3.537459667848598]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 5.91546146e-11 5.91546146e-11 5.91546146e-11 1.79269945e-26 1.05160360e-60 -4.79328941e-61] energy per atom = -4.4290764422776085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0