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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 16:35:32 -64.327015 2.311473 BFGS: 1 16:35:32 -64.553710 2.265058 BFGS: 2 16:35:32 -64.887999 2.191505 BFGS: 3 16:35:32 -65.210970 2.114163 BFGS: 4 16:35:32 -65.522059 2.033069 BFGS: 5 16:35:32 -65.820703 1.948150 BFGS: 6 16:35:32 -66.106293 1.859029 BFGS: 7 16:35:32 -66.378197 1.765629 BFGS: 8 16:35:32 -66.635764 1.667862 BFGS: 9 16:35:32 -66.878327 1.565555 BFGS: 10 16:35:32 -67.105182 1.458339 BFGS: 11 16:35:32 -67.315565 1.345885 BFGS: 12 16:35:32 -67.508676 1.228000 BFGS: 13 16:35:33 -67.683745 1.105915 BFGS: 14 16:35:33 -67.840345 0.981678 BFGS: 15 16:35:33 -67.978109 0.854770 BFGS: 16 16:35:33 -68.096768 0.727400 BFGS: 17 16:35:33 -68.196326 0.599973 BFGS: 18 16:35:33 -68.276720 0.471562 BFGS: 19 16:35:33 -68.337390 0.335885 BFGS: 20 16:35:33 -68.377206 0.194129 BFGS: 21 16:35:33 -68.395337 0.046532 BFGS: 22 16:35:33 -68.396407 0.001428 BFGS: 23 16:35:33 -68.396408 0.000010 BFGS: 24 16:35:33 -68.396408 0.000000 Minimization converged after 24 steps. Maximum force component: 1.3125095557403347e-31 eV/Angstrom Maximum stress component: 1.5680431224365479e-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 3.39124950e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.20481385e-49] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [6.02406925e-50 1.35649980e-34 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([[5.679116035889568, 6.619600452292026e-32, -5.528285856842795e-33], [7.837120699117538e-32, 5.679116035889568, 4.7311984375393015e-18], [2.265885252265391e-33, 4.7311984375392915e-18, 5.679116035889568]]) 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] [-8.60422931e-32 4.08336306e-32 6.12504459e-32] [ 8.02089173e-33 -5.61462421e-32 4.66670064e-32] [-5.32295542e-32 6.41671338e-32 -6.12504459e-32] [-5.83337580e-33 -7.58338854e-32 7.29171975e-32] [ 6.41671338e-32 7.29171975e-32 -9.33340129e-32] [ 8.89589810e-32 -9.47923568e-33 1.31250956e-31] [ 7.58338854e-32 -3.00783440e-33 -9.40631848e-32] [ 2.40626752e-32 1.07917452e-31 8.02089173e-33]] stress = [ 1.56804312e-10 1.56804312e-10 1.56804312e-10 -7.30262074e-28 0.00000000e+00 -1.06692928e-60] energy per atom = -4.274775492290481 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0