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 15:29:54 -34.483882 1.440698 BFGS: 1 15:29:54 -34.550060 1.381953 BFGS: 2 15:29:54 -34.690730 1.241936 BFGS: 3 15:29:54 -34.803812 1.106747 BFGS: 4 15:29:54 -34.890111 0.986084 BFGS: 5 15:29:54 -34.952328 0.882639 BFGS: 6 15:29:54 -34.995010 0.796506 BFGS: 7 15:29:54 -35.024325 0.729181 BFGS: 8 15:29:54 -35.047051 0.681703 BFGS: 9 15:29:54 -35.068369 0.649130 BFGS: 10 15:29:54 -35.090393 0.711153 BFGS: 11 15:29:54 -35.113919 0.802988 BFGS: 12 15:29:54 -35.139149 0.881721 BFGS: 13 15:29:54 -35.166037 0.951108 BFGS: 14 15:29:54 -35.194288 1.014083 BFGS: 15 15:29:54 -35.223653 1.071071 BFGS: 16 15:29:54 -35.254106 1.121339 BFGS: 17 15:29:54 -35.285687 1.164091 BFGS: 18 15:29:54 -35.318324 1.198511 BFGS: 19 15:29:54 -35.352082 1.221959 BFGS: 20 15:29:54 -35.387416 1.230501 BFGS: 21 15:29:54 -35.424936 1.220417 BFGS: 22 15:29:54 -35.465355 1.189076 BFGS: 23 15:29:54 -35.510144 1.127225 BFGS: 24 15:29:54 -35.560765 1.023503 BFGS: 25 15:29:54 -35.618078 0.863746 BFGS: 26 15:29:54 -35.676232 0.648837 BFGS: 27 15:29:54 -35.719389 0.435218 BFGS: 28 15:29:54 -35.747256 0.233604 BFGS: 29 15:29:54 -35.759039 0.044307 BFGS: 30 15:29:54 -35.759493 0.006820 BFGS: 31 15:29:54 -35.759497 0.001850 BFGS: 32 15:29:54 -35.759497 0.000514 BFGS: 33 15:29:54 -35.759497 0.000044 BFGS: 34 15:29:54 -35.759497 0.000006 BFGS: 35 15:29:54 -35.759497 0.000000 BFGS: 36 15:29:54 -35.759497 0.000000 Minimization converged after 36 steps. Maximum force component: 6.445045331579856e-31 eV/Angstrom Maximum stress component: 1.8544994069507755e-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] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [2.07216150e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.75652366e-32 7.50000000e-01] [7.65089010e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.577245298377054, 8.217848422271183e-37, -2.4659649253382173e-32], [4.18388404825204e-36, 3.577245298377055, 8.214401785750573e-17], [3.256502174365325e-32, 2.2914822852076334e-16, 6.914171204189389]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.20464763e-32 1.41223499e-47 4.26118700e-31] [ 1.92906667e-32 8.47340995e-48 2.55671220e-31] [ 1.24011429e-32 -1.09448212e-47 -3.30241992e-31] [ 2.34243811e-32 2.13600543e-47 6.44504533e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.25247310e-11 -2.25247310e-11 1.85449941e-10 1.59179937e-25 3.36911680e-42 2.89186430e-57] 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