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 12:59:01 -84.172570 2.317213 BFGS: 1 12:59:01 -84.403383 2.331037 BFGS: 2 12:59:01 -84.754491 2.350041 BFGS: 3 12:59:01 -85.108291 2.366978 BFGS: 4 12:59:01 -85.464493 2.382086 BFGS: 5 12:59:01 -85.822821 2.395281 BFGS: 6 12:59:01 -86.182989 2.406593 BFGS: 7 12:59:01 -86.544708 2.415969 BFGS: 8 12:59:02 -86.907687 2.423395 BFGS: 9 12:59:02 -87.271626 2.428781 BFGS: 10 12:59:02 -87.636221 2.432162 BFGS: 11 12:59:02 -88.001161 2.433370 BFGS: 12 12:59:02 -88.366124 2.432408 BFGS: 13 12:59:02 -88.730779 2.429236 BFGS: 14 12:59:02 -89.094783 2.423730 BFGS: 15 12:59:02 -89.457781 2.415808 BFGS: 16 12:59:03 -89.819400 2.405354 BFGS: 17 12:59:03 -90.179253 2.392254 BFGS: 18 12:59:03 -90.536938 2.376443 BFGS: 19 12:59:03 -90.892048 2.357918 BFGS: 20 12:59:03 -91.244162 2.336373 BFGS: 21 12:59:03 -91.592701 2.309740 BFGS: 22 12:59:03 -91.936770 2.276750 BFGS: 23 12:59:03 -92.275406 2.237256 BFGS: 24 12:59:03 -92.607600 2.190846 BFGS: 25 12:59:04 -92.932265 2.136626 BFGS: 26 12:59:04 -93.248161 2.073861 BFGS: 27 12:59:04 -93.553989 2.002370 BFGS: 28 12:59:04 -93.848430 1.922045 BFGS: 29 12:59:04 -94.130157 1.832821 BFGS: 30 12:59:04 -94.397834 1.734707 BFGS: 31 12:59:04 -94.650127 1.627700 BFGS: 32 12:59:04 -94.885701 1.511831 BFGS: 33 12:59:04 -95.103237 1.387185 BFGS: 34 12:59:04 -95.301426 1.253901 BFGS: 35 12:59:04 -95.478955 1.111693 BFGS: 36 12:59:04 -95.634493 0.960716 BFGS: 37 12:59:04 -95.766747 0.801270 BFGS: 38 12:59:04 -95.874470 0.633695 BFGS: 39 12:59:04 -95.956469 0.458316 BFGS: 40 12:59:05 -96.011572 0.275108 BFGS: 41 12:59:05 -96.038621 0.084320 BFGS: 42 12:59:05 -96.041349 0.002174 BFGS: 43 12:59:05 -96.041351 0.000013 BFGS: 44 12:59:05 -96.041351 0.000000 Minimization converged after 44 steps. Maximum force component: 1.7092974813676753e-30 eV/Angstrom Maximum stress component: 1.6242019153809782e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.98044515e-33] [5.00000000e-01 1.95174304e-33 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([[6.710065480952776, 1.0447922692388728e-32, 3.643926498308647e-32], [1.7212502551225536e-33, 6.710065480952776, -2.5392154206963845e-18], [1.9672639523916345e-32, -2.539215420696398e-18, 6.710065480952776]]) forces = [[-3.44616428e-33 -1.03384928e-32 -2.75693142e-32] [-2.75693142e-32 2.41231499e-32 1.03384928e-32] [ 1.37846571e-32 3.44616428e-33 6.89232855e-33] [-3.79078070e-32 -3.27385606e-32 -3.10154785e-32] [ 3.44616428e-32 1.37846571e-32 -7.32309909e-33] [-1.42154276e-32 2.06769857e-32 -2.06769857e-32] [ 8.16781318e-32 -3.01539374e-32 -7.80771594e-33] [-2.06769857e-32 2.92923964e-32 -3.44616428e-32] [ 1.37846571e-31 -1.65415885e-31 -2.75693142e-31] [-4.41109027e-31 -2.75693142e-31 -2.48123828e-31] [ 3.85970399e-31 -5.51386284e-32 2.08654977e-50] [-5.51386284e-32 7.71940798e-31 3.85970399e-31] [ 2.75693142e-32 -7.99510112e-31 9.37356683e-31] [ 3.85970399e-31 -2.75693142e-31 1.65415885e-31] [ 5.51386284e-32 4.41109027e-31 -1.65415885e-31] [-2.75693142e-31 -2.48123828e-31 -2.20554514e-31] [ 5.51386284e-31 -5.78955599e-31 5.51386284e-32] [ 6.61663541e-31 -2.75693142e-31 5.51386284e-32] [ 2.20554514e-31 5.51386284e-31 -5.51386284e-31] [ 7.16802170e-31 -3.30831771e-31 5.51386284e-32] [ 5.51386284e-32 -1.65415885e-31 -3.85970399e-31] [ 3.03262456e-31 -4.41109027e-31 3.58401085e-31] [-4.68678342e-31 -1.70929748e-30 -1.10277257e-31] [-2.20554514e-31 1.65415885e-31 -1.10277257e-31]] stress = [ 1.62420192e-10 1.62420192e-10 1.62420192e-10 -8.98968383e-26 -1.79372640e-58 -7.76034016e-60] energy per atom = -4.001722956883868 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0