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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 03:16:53 -28.203172 3.0163 BFGS: 1 03:16:53 -28.582319 2.9830 BFGS: 2 03:16:53 -29.016940 2.9306 BFGS: 3 03:16:53 -29.443462 2.8630 BFGS: 4 03:16:53 -29.859295 2.7841 BFGS: 5 03:16:53 -30.262281 2.6969 BFGS: 6 03:16:53 -30.650340 2.6014 BFGS: 7 03:16:53 -31.021458 2.4970 BFGS: 8 03:16:53 -31.373726 2.3842 BFGS: 9 03:16:53 -31.705547 2.2647 BFGS: 10 03:16:53 -32.015681 2.1401 BFGS: 11 03:16:53 -32.303254 2.0125 BFGS: 12 03:16:53 -32.567985 1.8810 BFGS: 13 03:16:53 -32.809427 1.7399 BFGS: 14 03:16:53 -33.026757 1.5876 BFGS: 15 03:16:53 -33.219113 1.4250 BFGS: 16 03:16:53 -33.385610 1.2503 BFGS: 17 03:16:53 -33.525119 1.0598 BFGS: 18 03:16:53 -33.636300 0.8523 BFGS: 19 03:16:53 -33.717925 0.6289 BFGS: 20 03:16:53 -33.768610 0.3792 BFGS: 21 03:16:53 -33.786322 0.3935 BFGS: 22 03:16:53 -33.788883 0.3919 BFGS: 23 03:16:53 -33.812914 0.3739 BFGS: 24 03:16:53 -33.835699 0.3518 BFGS: 25 03:16:53 -33.856996 0.3273 BFGS: 26 03:16:53 -33.876545 0.3002 BFGS: 27 03:16:53 -33.894142 0.2706 BFGS: 28 03:16:53 -33.909651 0.2388 BFGS: 29 03:16:53 -33.922970 0.2051 BFGS: 30 03:16:53 -33.934000 0.1694 BFGS: 31 03:16:53 -33.942633 0.1310 BFGS: 32 03:16:53 -33.948753 0.0879 BFGS: 33 03:16:53 -33.952193 0.0395 BFGS: 34 03:16:53 -33.953003 0.0022 BFGS: 35 03:16:53 -33.953004 0.0002 BFGS: 36 03:16:53 -33.953004 0.0000 BFGS: 37 03:16:53 -33.953004 0.0000 BFGS: 38 03:16:53 -33.953004 0.0000 Minimization converged after 38 steps. Maximum force component: 4.220410208246952e-31 eV/Angstrom Maximum stress component: 6.635961178627736e-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] [4.25665070e-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] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.77467175e-34]] cellpar = Cell([[3.5603310755736213, -7.310277723709824e-37, -1.401276958540077e-32], [-8.805007036075199e-37, 3.560331075573621, 4.38849404043721e-17], [2.0277779339770614e-32, 7.658081224558125e-17, 7.023597008336208]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.99771710e-64 -3.77572555e-48 -3.46290068e-31] [-3.01705722e-32 1.09711172e-32 -3.46290068e-31] [-1.09711172e-32 3.77572555e-48 3.46290068e-31] [ 8.22833788e-33 4.60166552e-48 4.22041021e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [4.23423359e-11 4.23423359e-11 6.63596118e-11 3.57677330e-26 1.54035390e-34 8.31756499e-50] energy per atom = -4.244125537398485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0