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_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_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 16:55:31 -28.203172 3.016288 BFGS: 1 16:55:31 -28.582319 2.983024 BFGS: 2 16:55:31 -29.016940 2.930564 BFGS: 3 16:55:31 -29.443462 2.862984 BFGS: 4 16:55:31 -29.859295 2.784113 BFGS: 5 16:55:31 -30.262281 2.696876 BFGS: 6 16:55:31 -30.650340 2.601350 BFGS: 7 16:55:31 -31.021458 2.497047 BFGS: 8 16:55:31 -31.373726 2.384221 BFGS: 9 16:55:31 -31.705547 2.264669 BFGS: 10 16:55:32 -32.015681 2.140110 BFGS: 11 16:55:32 -32.303254 2.012493 BFGS: 12 16:55:32 -32.567985 1.881002 BFGS: 13 16:55:32 -32.809427 1.739875 BFGS: 14 16:55:32 -33.026757 1.587590 BFGS: 15 16:55:32 -33.219113 1.424958 BFGS: 16 16:55:32 -33.385610 1.250272 BFGS: 17 16:55:32 -33.525119 1.059838 BFGS: 18 16:55:32 -33.636300 0.852346 BFGS: 19 16:55:32 -33.717925 0.628904 BFGS: 20 16:55:32 -33.768610 0.379236 BFGS: 21 16:55:32 -33.786322 0.393472 BFGS: 22 16:55:32 -33.788883 0.391875 BFGS: 23 16:55:32 -33.812914 0.373949 BFGS: 24 16:55:32 -33.835699 0.351777 BFGS: 25 16:55:32 -33.856996 0.327331 BFGS: 26 16:55:33 -33.876545 0.300247 BFGS: 27 16:55:33 -33.894142 0.270581 BFGS: 28 16:55:33 -33.909651 0.238798 BFGS: 29 16:55:33 -33.922970 0.205128 BFGS: 30 16:55:33 -33.934000 0.169404 BFGS: 31 16:55:33 -33.942633 0.130988 BFGS: 32 16:55:33 -33.948753 0.087886 BFGS: 33 16:55:33 -33.952193 0.039486 BFGS: 34 16:55:33 -33.953003 0.002161 BFGS: 35 16:55:33 -33.953004 0.000238 BFGS: 36 16:55:33 -33.953004 0.000004 BFGS: 37 16:55:33 -33.953004 0.000000 BFGS: 38 16:55:33 -33.953004 0.000000 Minimization converged after 38 steps. Maximum force component: 1.4500896612952639e-30 eV/Angstrom Maximum stress component: 6.635818224531176e-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] [2.65730161e-34 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 0.00000000e+00 7.50000000e-01] [1.15308563e-48 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.41303473e-33]] cellpar = Cell([[3.5603310755755473, -4.935667128199901e-36, 1.6033339231293348e-32], [-2.331535813600537e-36, 3.5603310755755473, -2.0781089275634e-17], [1.3213204504171018e-32, -5.768253446485635e-17, 7.023597008336969]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.48555858e-33 -5.48555858e-33 -6.92580137e-31] [-5.48555858e-33 5.48555858e-33 -6.92580137e-31] [ 5.48555858e-33 -5.48555858e-33 7.62920307e-31] [-5.48555858e-33 -5.48555858e-33 1.45008966e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [4.23413882e-11 4.23413882e-11 6.63581822e-11 2.62176754e-26 4.06171668e-43 1.75464455e-58] energy per atom = -4.244125537398094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0