element(s): ['Cr', 'Fe'] 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: ['4.2585', '1.7126923'] model name: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 15:45:20 -25.907025 2.5612 BFGS: 1 15:45:20 -26.169918 2.5128 BFGS: 2 15:45:20 -26.527334 2.4498 BFGS: 3 15:45:20 -26.881888 2.3893 BFGS: 4 15:45:20 -27.233081 2.3693 BFGS: 5 15:45:20 -27.580273 2.3607 BFGS: 6 15:45:20 -27.921687 2.3411 BFGS: 7 15:45:20 -28.252826 2.3092 BFGS: 8 15:45:20 -28.573101 2.2606 BFGS: 9 15:45:20 -28.881091 2.1848 BFGS: 10 15:45:20 -29.175248 2.0809 BFGS: 11 15:45:20 -29.454132 1.9506 BFGS: 12 15:45:20 -29.716339 1.7939 BFGS: 13 15:45:20 -29.960738 1.6036 BFGS: 14 15:45:20 -30.185286 1.4368 BFGS: 15 15:45:20 -30.382351 1.3015 BFGS: 16 15:45:20 -30.549971 1.1595 BFGS: 17 15:45:20 -30.686503 0.9953 BFGS: 18 15:45:20 -30.789681 0.7931 BFGS: 19 15:45:20 -30.856552 0.5354 BFGS: 20 15:45:20 -30.885425 0.5164 BFGS: 21 15:45:20 -30.891496 0.5762 BFGS: 22 15:45:20 -30.915925 0.6748 BFGS: 23 15:45:20 -30.940808 0.6487 BFGS: 24 15:45:20 -30.962783 0.5614 BFGS: 25 15:45:20 -30.982155 0.4486 BFGS: 26 15:45:20 -30.997757 0.3289 BFGS: 27 15:45:20 -31.008898 0.2136 BFGS: 28 15:45:20 -31.015597 0.1105 BFGS: 29 15:45:20 -31.018334 0.0214 BFGS: 30 15:45:20 -31.018471 0.0016 BFGS: 31 15:45:20 -31.018472 0.0008 BFGS: 32 15:45:20 -31.018473 0.0002 BFGS: 33 15:45:20 -31.018473 0.0000 BFGS: 34 15:45:20 -31.018473 0.0000 BFGS: 35 15:45:20 -31.018473 0.0000 BFGS: 36 15:45:20 -31.018473 0.0000 Minimization converged after 36 steps. Maximum force component: 4.412577331921228e-31 eV/Angstrom Maximum stress component: 2.3384138987830515e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.57714891e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 3.38398902e-33 7.50000000e-01] [4.92098273e-70 2.53799177e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.642432511932635, -2.655748363457051e-36, 4.0777260226848086e-32], [-7.062413561022554e-37, 3.6424325119326353, 2.609128639521812e-17], [-2.024568613668386e-32, 4.092802037512759e-17, 6.818872446004936]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.48203872e-68 1.79585788e-31 1.28639974e-48] [ 4.48964470e-32 -8.97928940e-32 -6.43199869e-49] [-1.18533249e-63 -8.97928940e-32 3.99233187e-31] [ 4.48964470e-32 1.79585788e-31 4.41257733e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.33841390e-11 -2.33841390e-11 -2.05486529e-11 1.03748404e-26 1.44389493e-43 -8.01525113e-59] energy per atom = -3.8773090729146027 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0