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 13:54:44 -64.327015 2.3115 BFGS: 1 13:54:44 -64.553710 2.2651 BFGS: 2 13:54:44 -64.887999 2.1915 BFGS: 3 13:54:44 -65.210970 2.1142 BFGS: 4 13:54:44 -65.522059 2.0331 BFGS: 5 13:54:44 -65.820703 1.9481 BFGS: 6 13:54:44 -66.106293 1.8590 BFGS: 7 13:54:44 -66.378197 1.7656 BFGS: 8 13:54:44 -66.635764 1.6679 BFGS: 9 13:54:44 -66.878327 1.5656 BFGS: 10 13:54:44 -67.105182 1.4583 BFGS: 11 13:54:44 -67.315565 1.3459 BFGS: 12 13:54:44 -67.508676 1.2280 BFGS: 13 13:54:44 -67.683745 1.1059 BFGS: 14 13:54:44 -67.840345 0.9817 BFGS: 15 13:54:44 -67.978109 0.8548 BFGS: 16 13:54:44 -68.096768 0.7274 BFGS: 17 13:54:44 -68.196326 0.6000 BFGS: 18 13:54:44 -68.276720 0.4716 BFGS: 19 13:54:44 -68.337390 0.3359 BFGS: 20 13:54:44 -68.377206 0.1941 BFGS: 21 13:54:44 -68.395337 0.0465 BFGS: 22 13:54:44 -68.396407 0.0014 BFGS: 23 13:54:44 -68.396408 0.0000 BFGS: 24 13:54:44 -68.396408 0.0000 Minimization converged after 24 steps. Maximum force component: 3.2484611504573284e-31 eV/Angstrom Maximum stress component: 1.5680430409874093e-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 = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [0.0000000e+00 5.0000000e-01 5.0000000e-01] [5.0000000e-01 0.0000000e+00 5.0000000e-01] [5.0000000e-01 5.0000000e-01 0.0000000e+00] [5.0000000e-01 5.0000000e-01 5.0000000e-01] [5.0000000e-01 9.6385108e-49 0.0000000e+00] [0.0000000e+00 5.0000000e-01 0.0000000e+00] [0.0000000e+00 0.0000000e+00 5.0000000e-01] [2.5000000e-01 2.5000000e-01 2.5000000e-01] [7.5000000e-01 7.5000000e-01 2.5000000e-01] [7.5000000e-01 2.5000000e-01 7.5000000e-01] [2.5000000e-01 7.5000000e-01 7.5000000e-01] [2.5000000e-01 2.5000000e-01 7.5000000e-01] [7.5000000e-01 7.5000000e-01 7.5000000e-01] [2.5000000e-01 7.5000000e-01 2.5000000e-01] [7.5000000e-01 2.5000000e-01 2.5000000e-01]] cellpar = Cell([[5.679116035889568, -3.6687805902568487e-32, 1.5973089473057725e-33], [-3.5932538703599874e-32, 5.679116035889568, 1.0559723829516627e-17], [-4.632779978675685e-33, 1.055972382951662e-17, 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] [ 1.09375796e-32 3.57294268e-32 2.18751593e-31] [ 4.30211465e-32 -5.25003822e-32 2.90210446e-31] [ 2.84377070e-32 4.95836943e-32 -2.51199746e-31] [ 4.30211465e-32 -4.52086625e-32 -3.16460637e-31] [ 6.56254778e-33 1.42188535e-32 -3.24846115e-31] [ 5.54170701e-32 -1.93230573e-32 -2.31876688e-31] [ 2.26043312e-32 -4.37503185e-32 2.53387261e-31] [-4.15628026e-32 3.93752867e-32 3.09898090e-31]] stress = [ 1.56804304e-10 1.56804304e-10 1.56804304e-10 -1.52125602e-27 3.18476747e-35 -2.89171152e-52] energy per atom = -4.274775492290482 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0