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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 17:17:54 -96.855786 1.4520 BFGS: 1 17:17:54 -96.945232 1.4226 BFGS: 2 17:17:54 -97.153197 1.3499 BFGS: 3 17:17:54 -97.350108 1.2753 BFGS: 4 17:17:54 -97.535700 1.1991 BFGS: 5 17:17:54 -97.709751 1.1214 BFGS: 6 17:17:54 -97.872038 1.0422 BFGS: 7 17:17:55 -98.022334 0.9615 BFGS: 8 17:17:55 -98.160413 0.8793 BFGS: 9 17:17:55 -98.286035 0.7954 BFGS: 10 17:17:55 -98.398952 0.7100 BFGS: 11 17:17:55 -98.498989 0.6235 BFGS: 12 17:17:55 -98.585921 0.5352 BFGS: 13 17:17:55 -98.659465 0.4450 BFGS: 14 17:17:55 -98.719320 0.3527 BFGS: 15 17:17:55 -98.765163 0.2582 BFGS: 16 17:17:55 -98.796669 0.1616 BFGS: 17 17:17:55 -98.813531 0.0629 BFGS: 18 17:17:55 -98.816486 0.0012 BFGS: 19 17:17:55 -98.816487 0.0000 BFGS: 20 17:17:55 -98.816487 0.0000 Minimization converged after 20 steps. Maximum force component: 4.2782279791554606e-31 eV/Angstrom Maximum stress component: 1.3340900978425575e-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 4.69062134e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.38874713e-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([[6.6112588381740185, 5.085182061598838e-33, -9.773196693435023e-33], [-6.280039251696005e-33, 6.6112588381740185, 5.758937709455975e-18], [2.6792055193216308e-33, 5.758937709455979e-18, 6.6112588381740185]]) forces = [[ 5.51755593e-33 1.14595392e-32 8.48854758e-33] [ 2.67389249e-32 -3.60763272e-32 -3.39541903e-33] [ 1.27328214e-33 -1.08228982e-32 -8.48854758e-33] [ 2.12213689e-32 -2.50412154e-32 -1.27328214e-33] [-6.45129616e-32 -6.79083806e-33 1.38469432e-32] [ 3.39541903e-32 3.73496093e-32 2.37679332e-32] [ 5.94198330e-33 -2.20702237e-32 3.61824340e-32] [ 6.79083806e-33 -2.54656427e-32 3.05587713e-32] [ 5.11434992e-32 -2.03725142e-32 6.11175426e-32] [-1.69770952e-33 -8.48854758e-32 -2.71633522e-32] [-1.08653409e-31 -9.50717329e-32 -6.11175426e-32] [ 1.76561790e-31 2.15609108e-31 8.82808948e-32] [-6.11175426e-32 2.71633522e-31 1.49398437e-31] [-1.35816761e-32 -7.98454007e-33 1.34119052e-31] [ 2.03725142e-32 -7.46992187e-32 1.69770952e-31] [ 2.71633522e-32 7.09843877e-50 8.14900567e-32] [ 1.96934304e-31 1.85315604e-31 9.50717329e-32] [ 4.45648748e-33 1.01862571e-31 1.40909890e-31] [-1.56189275e-31 1.34119052e-31 6.79083806e-33] [-1.12048828e-31 -5.77221235e-32 -7.63969282e-33] [ 8.14900567e-32 -1.18839666e-32 4.41404474e-32] [ 2.03725142e-32 1.35816761e-32 -4.27822798e-31] [-4.07450284e-32 -6.87572354e-32 -1.22235085e-31] [ 1.05257990e-31 -1.65526678e-32 8.14900567e-32]] stress = [ 1.33409010e-10 1.33409010e-10 1.33409010e-10 8.42447396e-27 4.70003279e-35 -5.91935981e-51] energy per atom = -4.117353616815964 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0