element(s): ['Cr', 'Fe'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0773'] model name: EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.0773, 0, 0], [0, 6.0773, 0], [0, 0, 6.0773]] ========================================= Step Time Energy fmax BFGS: 0 12:16:41 -64.327015 2.311473 BFGS: 1 12:16:41 -64.553710 2.265058 BFGS: 2 12:16:41 -64.887999 2.191505 BFGS: 3 12:16:41 -65.210970 2.114163 BFGS: 4 12:16:41 -65.522059 2.033069 BFGS: 5 12:16:41 -65.820703 1.948150 BFGS: 6 12:16:41 -66.106293 1.859029 BFGS: 7 12:16:41 -66.378197 1.765629 BFGS: 8 12:16:41 -66.635764 1.667862 BFGS: 9 12:16:41 -66.878327 1.565555 BFGS: 10 12:16:41 -67.105182 1.458339 BFGS: 11 12:16:41 -67.315565 1.345885 BFGS: 12 12:16:41 -67.508676 1.228000 BFGS: 13 12:16:41 -67.683745 1.105915 BFGS: 14 12:16:41 -67.840345 0.981678 BFGS: 15 12:16:41 -67.978109 0.854770 BFGS: 16 12:16:41 -68.096768 0.727400 BFGS: 17 12:16:41 -68.196326 0.599973 BFGS: 18 12:16:41 -68.276720 0.471562 BFGS: 19 12:16:41 -68.337390 0.335885 BFGS: 20 12:16:41 -68.377206 0.194129 BFGS: 21 12:16:41 -68.395337 0.046532 BFGS: 22 12:16:41 -68.396407 0.001428 BFGS: 23 12:16:41 -68.396408 0.000010 BFGS: 24 12:16:41 -68.396408 0.000000 Minimization converged after 24 steps. Maximum force component: 4.550033126567717e-30 eV/Angstrom Maximum stress component: 1.5680458069735428e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.92770216e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.63851080e-49 2.89155324e-48] [2.89155324e-48 5.00000000e-01 0.00000000e+00] [1.20481385e-49 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.679116035891096, -9.648532980003635e-32, -9.052743902014299e-32], [-8.382064841842208e-32, 5.679116035891096, 1.9753506504406487e-17], [-1.0976961801136905e-32, 1.9753506504406376e-17, 5.679116035891096]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.91334726e-30 7.93339109e-31 -3.54377580e-31] [-5.10420383e-31 -1.22792561e-30 2.44418446e-30] [-9.77090447e-31 2.61335236e-30 -1.86668026e-30] [ 7.00005096e-32 -1.06167440e-30 -5.36670574e-31] [-3.73336051e-31 2.52001835e-30 -4.55003313e-30] [ 2.58710217e-30 -1.28006140e-30 -1.96001427e-30] [ 3.10335593e-30 -2.15561465e-30 2.55793529e-30] [ 8.80839746e-31 2.24001631e-30 1.13750828e-30]] stress = [ 1.56804581e-10 1.56804581e-10 1.56804581e-10 -1.50669677e-26 2.49787617e-58 1.03585382e-58] energy per atom = -4.2747754922892796 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0