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_2018_FeNiCrCoCu__MO_803527979660_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 15:29:54 -28.203172 3.016288 BFGS: 1 15:29:54 -28.582319 2.983024 BFGS: 2 15:29:54 -29.016940 2.930564 BFGS: 3 15:29:54 -29.443462 2.862984 BFGS: 4 15:29:54 -29.859295 2.784113 BFGS: 5 15:29:54 -30.262281 2.696876 BFGS: 6 15:29:54 -30.650340 2.601350 BFGS: 7 15:29:54 -31.021458 2.497047 BFGS: 8 15:29:54 -31.373726 2.384221 BFGS: 9 15:29:54 -31.705547 2.264669 BFGS: 10 15:29:54 -32.015681 2.140110 BFGS: 11 15:29:54 -32.303254 2.012493 BFGS: 12 15:29:54 -32.567985 1.881002 BFGS: 13 15:29:54 -32.809427 1.739875 BFGS: 14 15:29:54 -33.026757 1.587590 BFGS: 15 15:29:54 -33.219113 1.424958 BFGS: 16 15:29:54 -33.385610 1.250272 BFGS: 17 15:29:54 -33.525119 1.059838 BFGS: 18 15:29:54 -33.636300 0.852346 BFGS: 19 15:29:54 -33.717925 0.628904 BFGS: 20 15:29:54 -33.768610 0.379236 BFGS: 21 15:29:54 -33.786322 0.393472 BFGS: 22 15:29:54 -33.788883 0.391875 BFGS: 23 15:29:54 -33.812914 0.373949 BFGS: 24 15:29:54 -33.835699 0.351777 BFGS: 25 15:29:54 -33.856996 0.327331 BFGS: 26 15:29:54 -33.876545 0.300247 BFGS: 27 15:29:54 -33.894142 0.270581 BFGS: 28 15:29:54 -33.909651 0.238798 BFGS: 29 15:29:54 -33.922970 0.205128 BFGS: 30 15:29:54 -33.934000 0.169404 BFGS: 31 15:29:54 -33.942633 0.130988 BFGS: 32 15:29:54 -33.948753 0.087886 BFGS: 33 15:29:55 -33.952193 0.039486 BFGS: 34 15:29:55 -33.953003 0.002161 BFGS: 35 15:29:55 -33.953004 0.000238 BFGS: 36 15:29:55 -33.953004 0.000004 BFGS: 37 15:29:55 -33.953004 0.000000 BFGS: 38 15:29:55 -33.953004 0.000000 Minimization converged after 38 steps. Maximum force component: 7.575095245572277e-32 eV/Angstrom Maximum stress component: 6.635890823884343e-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] [2.52701700e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [1.65381020e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [7.68723752e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.560331075575546, -9.750094214895522e-38, -3.364347583831234e-32], [-4.541960143139148e-37, 3.56033107557555, 1.17910557160759e-16], [1.865191183017695e-32, 1.7791640029759104e-16, 7.023597008336972]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.45482767e-64 1.91994550e-32 5.47841710e-32] [ 1.14953381e-64 -1.64566758e-32 4.32862585e-32] [-2.01162370e-64 -1.85994721e-32 -7.57509525e-32] [-1.43691311e-64 1.73137943e-32 -5.41078232e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 4.23419745e-11 4.23419745e-11 6.63589082e-11 -3.38510946e-26 1.23228312e-34 -6.72864939e-50] energy per atom = -4.2441255373980935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0