element(s): ['Cr', 'Ni'] 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: ['6.8546'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[6.8546, 0, 0], [0, 6.8546, 0], [0, 0, 6.8546]] ========================================= Step Time Energy fmax BFGS: 0 17:17:56 -96.855786 1.4520 BFGS: 1 17:17:56 -96.945232 1.4226 BFGS: 2 17:17:56 -97.153197 1.3499 BFGS: 3 17:17:56 -97.350108 1.2753 BFGS: 4 17:17:56 -97.535700 1.1991 BFGS: 5 17:17:56 -97.709751 1.1214 BFGS: 6 17:17:56 -97.872038 1.0422 BFGS: 7 17:17:56 -98.022334 0.9615 BFGS: 8 17:17:56 -98.160413 0.8793 BFGS: 9 17:17:56 -98.286035 0.7954 BFGS: 10 17:17:56 -98.398952 0.7100 BFGS: 11 17:17:57 -98.498989 0.6235 BFGS: 12 17:17:57 -98.585921 0.5352 BFGS: 13 17:17:57 -98.659465 0.4450 BFGS: 14 17:17:57 -98.719320 0.3527 BFGS: 15 17:17:57 -98.765163 0.2582 BFGS: 16 17:17:57 -98.796669 0.1616 BFGS: 17 17:17:57 -98.813531 0.0629 BFGS: 18 17:17:57 -98.816486 0.0012 BFGS: 19 17:17:57 -98.816487 0.0000 BFGS: 20 17:17:57 -98.816487 0.0000 Minimization converged after 20 steps. Maximum force component: 1.1816058228146393e-30 eV/Angstrom Maximum stress component: 1.334094945169292e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 9.62945087e-33 1.96046179e-33] [2.24677133e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.72877600e-33] [5.00000000e-01 2.33048500e-34 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([[6.6112588381755515, -7.791436750478514e-33, 6.506601914701466e-33], [-3.2871146043346226e-33, 6.6112588381755515, -1.766555764567352e-17], [1.1784200269681245e-32, -1.7665557645673515e-17, 6.6112588381755515]]) forces = [[ 2.46167880e-32 -4.96580033e-32 3.39541903e-33] [ 3.14076260e-32 1.35816761e-32 8.48854758e-33] [ 1.01862571e-32 -1.69770952e-32 -1.35816761e-32] [ 2.37679332e-32 -3.05587713e-32 -8.48854758e-34] [ 3.39541903e-33 6.79083806e-33 -4.07450284e-32] [-2.71633522e-32 2.37679332e-32 -1.35816761e-32] [-3.39541903e-33 -3.39541903e-33 -3.73496093e-32] [-2.71633522e-32 -2.71633522e-32 -1.69770952e-32] [ 1.08653409e-31 -8.14900567e-32 -1.08653409e-31] [ 7.60573863e-31 -8.55645596e-31 4.34613636e-31] [ 4.49044167e-31 -2.02823234e-31 2.99645729e-31] [-3.80286931e-31 -6.51920454e-31 2.71633522e-32] [ 2.17306818e-31 7.33410511e-31 -6.79083806e-31] [ 5.97593749e-31 -2.17306818e-31 -4.61776988e-31] [-2.47865589e-31 6.99456320e-31 -1.15444247e-31] [-2.71633522e-32 -1.35816761e-31 -5.43267045e-32] [-7.06247158e-31 6.79083806e-31 -2.44470170e-31] [ 7.87737215e-31 -2.17306818e-31 -3.80286931e-31] [-1.18160582e-30 3.59914417e-31 1.39212180e-31] [ 4.88940340e-31 -1.90143466e-31 2.71633522e-31] [ 6.79083806e-32 8.14900567e-32 -3.53123579e-31] [ 1.62980113e-31 -2.17306818e-31 -7.60573863e-31] [-1.35816761e-31 6.38338778e-31 -3.53123579e-31] [ 2.85215199e-31 -3.05587713e-32 -2.11364835e-31]] stress = [ 1.33409495e-10 1.33409495e-10 1.33409495e-10 -1.16409829e-26 5.54201930e-59 -1.10638886e-60] energy per atom = -4.117353616817523 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0