element(s): ['Fe', 'Ni'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5246', '2.3552176'] model name: EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[3.5246, 0, 0], [0, 3.5246, 0], [0, 0, 8.3012]] ========================================= Step Time Energy fmax BFGS: 0 03:09:25 -34.483882 1.4407 BFGS: 1 03:09:25 -34.550060 1.3820 BFGS: 2 03:09:25 -34.690730 1.2419 BFGS: 3 03:09:25 -34.803812 1.1067 BFGS: 4 03:09:25 -34.890111 0.9861 BFGS: 5 03:09:25 -34.952328 0.8826 BFGS: 6 03:09:25 -34.995010 0.7965 BFGS: 7 03:09:25 -35.024325 0.7292 BFGS: 8 03:09:25 -35.047051 0.6817 BFGS: 9 03:09:25 -35.068369 0.6491 BFGS: 10 03:09:25 -35.090393 0.7112 BFGS: 11 03:09:25 -35.113919 0.8030 BFGS: 12 03:09:25 -35.139149 0.8817 BFGS: 13 03:09:25 -35.166037 0.9511 BFGS: 14 03:09:25 -35.194288 1.0141 BFGS: 15 03:09:25 -35.223653 1.0711 BFGS: 16 03:09:25 -35.254106 1.1213 BFGS: 17 03:09:25 -35.285687 1.1641 BFGS: 18 03:09:25 -35.318324 1.1985 BFGS: 19 03:09:25 -35.352082 1.2220 BFGS: 20 03:09:25 -35.387416 1.2305 BFGS: 21 03:09:25 -35.424936 1.2204 BFGS: 22 03:09:25 -35.465355 1.1891 BFGS: 23 03:09:25 -35.510144 1.1272 BFGS: 24 03:09:25 -35.560765 1.0235 BFGS: 25 03:09:25 -35.618078 0.8637 BFGS: 26 03:09:25 -35.676232 0.6488 BFGS: 27 03:09:25 -35.719389 0.4352 BFGS: 28 03:09:25 -35.747256 0.2336 BFGS: 29 03:09:25 -35.759039 0.0443 BFGS: 30 03:09:25 -35.759493 0.0068 BFGS: 31 03:09:25 -35.759497 0.0018 BFGS: 32 03:09:25 -35.759497 0.0005 BFGS: 33 03:09:25 -35.759497 0.0000 BFGS: 34 03:09:25 -35.759497 0.0000 BFGS: 35 03:09:25 -35.759497 0.0000 BFGS: 36 03:09:25 -35.759497 0.0000 Minimization converged after 36 steps. Maximum force component: 1.0439908140410345e-30 eV/Angstrom Maximum stress component: 1.8545031964306104e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.64452679e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [9.41783787e-34 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [3.82544505e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.5772452983770546, -5.32578400988514e-36, -3.0469349429772003e-33], [-4.531610458055913e-36, 3.577245298377055, -2.932509843824654e-17], [8.16508584597159e-33, -6.274382256364614e-17, 6.914171204189389]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.05529693e-33 -8.81859051e-32 -6.81789919e-31] [ 3.27252382e-32 4.40929526e-32 -3.40894960e-31] [ 4.20260954e-32 4.40929526e-32 1.00137894e-30] [ 1.13677143e-32 -8.81859051e-32 1.04399081e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.25243252e-11 -2.25243252e-11 1.85450320e-10 -3.59087371e-26 6.22933408e-34 -1.24380593e-49] energy per atom = -4.469937123312227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0