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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_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 03:05:21 -25.907025 2.5612 BFGS: 1 03:05:21 -26.169918 2.5128 BFGS: 2 03:05:21 -26.527334 2.4498 BFGS: 3 03:05:21 -26.881888 2.3893 BFGS: 4 03:05:21 -27.233081 2.3693 BFGS: 5 03:05:21 -27.580273 2.3607 BFGS: 6 03:05:21 -27.921688 2.3411 BFGS: 7 03:05:21 -28.252826 2.3092 BFGS: 8 03:05:21 -28.573101 2.2606 BFGS: 9 03:05:21 -28.881090 2.1848 BFGS: 10 03:05:21 -29.175248 2.0809 BFGS: 11 03:05:21 -29.454132 1.9506 BFGS: 12 03:05:21 -29.716339 1.7939 BFGS: 13 03:05:21 -29.960738 1.6036 BFGS: 14 03:05:21 -30.185285 1.4368 BFGS: 15 03:05:21 -30.382351 1.3015 BFGS: 16 03:05:21 -30.549971 1.1595 BFGS: 17 03:05:21 -30.686503 0.9953 BFGS: 18 03:05:21 -30.789681 0.7931 BFGS: 19 03:05:21 -30.856552 0.5354 BFGS: 20 03:05:21 -30.885425 0.5164 BFGS: 21 03:05:21 -30.891496 0.5762 BFGS: 22 03:05:21 -30.915927 0.6748 BFGS: 23 03:05:21 -30.940809 0.6487 BFGS: 24 03:05:21 -30.962784 0.5614 BFGS: 25 03:05:21 -30.982155 0.4486 BFGS: 26 03:05:21 -30.997758 0.3289 BFGS: 27 03:05:21 -31.008899 0.2137 BFGS: 28 03:05:21 -31.015597 0.1105 BFGS: 29 03:05:21 -31.018334 0.0213 BFGS: 30 03:05:21 -31.018471 0.0016 BFGS: 31 03:05:21 -31.018472 0.0008 BFGS: 32 03:05:21 -31.018473 0.0002 BFGS: 33 03:05:21 -31.018473 0.0000 BFGS: 34 03:05:21 -31.018473 0.0000 BFGS: 35 03:05:21 -31.018473 0.0000 BFGS: 36 03:05:21 -31.018473 0.0000 Minimization converged after 36 steps. Maximum force component: 4.202455963841112e-31 eV/Angstrom Maximum stress component: 2.3153144570714522e-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] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [9.00428673e-36 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.80762256e-33]] cellpar = Cell([[3.6424322726300655, -5.278720005876701e-36, 2.2523623146129707e-33], [-4.626657125589553e-36, 3.6424322726300655, -8.042148059233895e-17], [-1.3525019434666152e-32, -1.3189231566312992e-16, 6.818874655994737]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.27989755e-33 -4.20904163e-33 2.52147358e-31] [-8.33550806e-64 5.61205551e-33 4.20245596e-31] [ 7.01506938e-34 5.61205551e-33 -1.47085959e-31] [-1.84145571e-33 -4.20904163e-33 -3.15184197e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.31531446e-11 -2.31531446e-11 -2.03146782e-11 -9.96661127e-27 -1.24066998e-34 -6.71088341e-50] energy per atom = -3.877309074603246 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0