element(s): ['Cr', 'Fe'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3383'] model name: EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.3383, 0, 0], [0, 7.3383, 0], [0, 0, 7.3383]] ========================================= Step Time Energy fmax BFGS: 0 11:42:17 -84.172570 2.317213 BFGS: 1 11:42:18 -84.403383 2.331037 BFGS: 2 11:42:18 -84.754491 2.350041 BFGS: 3 11:42:18 -85.108291 2.366978 BFGS: 4 11:42:18 -85.464493 2.382086 BFGS: 5 11:42:18 -85.822821 2.395281 BFGS: 6 11:42:18 -86.182989 2.406593 BFGS: 7 11:42:18 -86.544708 2.415969 BFGS: 8 11:42:18 -86.907687 2.423395 BFGS: 9 11:42:18 -87.271626 2.428781 BFGS: 10 11:42:18 -87.636221 2.432162 BFGS: 11 11:42:18 -88.001161 2.433370 BFGS: 12 11:42:18 -88.366124 2.432408 BFGS: 13 11:42:18 -88.730779 2.429236 BFGS: 14 11:42:18 -89.094783 2.423730 BFGS: 15 11:42:18 -89.457781 2.415808 BFGS: 16 11:42:18 -89.819400 2.405354 BFGS: 17 11:42:18 -90.179253 2.392254 BFGS: 18 11:42:18 -90.536938 2.376443 BFGS: 19 11:42:18 -90.892048 2.357918 BFGS: 20 11:42:19 -91.244162 2.336373 BFGS: 21 11:42:19 -91.592701 2.309740 BFGS: 22 11:42:19 -91.936770 2.276750 BFGS: 23 11:42:19 -92.275406 2.237256 BFGS: 24 11:42:19 -92.607600 2.190846 BFGS: 25 11:42:19 -92.932265 2.136626 BFGS: 26 11:42:19 -93.248161 2.073861 BFGS: 27 11:42:19 -93.553989 2.002370 BFGS: 28 11:42:19 -93.848430 1.922045 BFGS: 29 11:42:19 -94.130157 1.832821 BFGS: 30 11:42:19 -94.397834 1.734707 BFGS: 31 11:42:19 -94.650127 1.627700 BFGS: 32 11:42:19 -94.885701 1.511831 BFGS: 33 11:42:19 -95.103237 1.387185 BFGS: 34 11:42:19 -95.301426 1.253901 BFGS: 35 11:42:19 -95.478955 1.111693 BFGS: 36 11:42:19 -95.634493 0.960716 BFGS: 37 11:42:19 -95.766747 0.801270 BFGS: 38 11:42:19 -95.874470 0.633695 BFGS: 39 11:42:19 -95.956469 0.458316 BFGS: 40 11:42:19 -96.011572 0.275108 BFGS: 41 11:42:19 -96.038621 0.084320 BFGS: 42 11:42:19 -96.041349 0.002174 BFGS: 43 11:42:20 -96.041351 0.000013 BFGS: 44 11:42:20 -96.041351 0.000000 Minimization converged after 44 steps. Maximum force component: 1.1027725686243067e-30 eV/Angstrom Maximum stress component: 1.6242111096511252e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.89484023e-33 1.56012267e-32 2.36553997e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.44425243e-34] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.710065480952777, -2.754352484879888e-33, 2.380125416713705e-35], [-6.282152526356993e-33, 6.710065480952777, 7.177260210112671e-18], [-1.9308421794305853e-33, 7.177260210112671e-18, 6.710065480952777]]) forces = [[-1.55077392e-32 -3.53231838e-32 3.44616428e-33] [-8.61541069e-33 2.75693142e-32 1.20615750e-32] [-3.44616428e-33 1.72308214e-33 -2.41231499e-32] [-3.44616428e-32 -3.70462660e-32 -1.72308214e-33] [ 4.73847588e-33 -1.72308214e-32 -6.89232855e-33] [-4.28072876e-65 4.13539713e-32 1.42154276e-32] [-1.37846571e-32 -1.03384928e-32 -2.75693142e-32] [-3.01539374e-33 -1.37846571e-32 2.97231669e-32] [-1.65415885e-31 -1.10277257e-31 4.48001356e-32] [-4.27324370e-31 3.61847249e-31 1.37846571e-32] [-1.37846571e-32 1.79200542e-31 1.92985200e-31] [ 3.58401085e-31 -3.72185742e-31 8.27079426e-32] [ 2.61046944e-31 4.13539713e-32 -9.64925998e-32] [ 3.85970399e-31 -3.20493278e-31 -2.41231499e-31] [-1.11177833e-63 1.10277257e-30 2.75693142e-31] [ 2.75693142e-32 -1.33538866e-31 1.92985200e-31] [-8.27079426e-32 8.27079426e-32 2.20554514e-31] [ 5.14340018e-31 -3.58401085e-31 -3.58401085e-31] [-8.27079426e-32 2.75693142e-31 -3.30831771e-31] [ 1.51631228e-31 2.89477799e-31 3.30831771e-31] [-2.06769857e-32 -1.92985200e-31 1.86092871e-31] [-6.89232855e-32 5.51386284e-31 1.20615750e-31] [-1.65415885e-31 -2.48123828e-31 -8.27079426e-32] [ 5.51386284e-32 -1.10277257e-31 -1.17955416e-49]] stress = [ 1.62421111e-10 1.62421111e-10 1.62421111e-10 3.58375637e-27 -1.17324760e-59 -6.74819671e-60] energy per atom = -4.00172295688385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0