element(s): ['Cr', 'Ni'] AFLOW prototype label: A3B_cF16_225_ac_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.705'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.705, 0, 0], [0, 5.705, 0], [0, 0, 5.705]] ========================================= Step Time Energy fmax BFGS: 0 02:07:52 -66.757410 0.5954 BFGS: 1 02:07:52 -66.772470 0.5848 BFGS: 2 02:07:52 -66.855229 0.5171 BFGS: 3 02:07:52 -66.927165 0.4406 BFGS: 4 02:07:52 -66.986962 0.3553 BFGS: 5 02:07:52 -67.033341 0.2617 BFGS: 6 02:07:52 -67.065080 0.1604 BFGS: 7 02:07:52 -67.081265 0.0552 BFGS: 8 02:07:52 -67.083424 0.0005 BFGS: 9 02:07:52 -67.083424 0.0000 BFGS: 10 02:07:52 -67.083424 0.0000 Minimization converged after 10 steps. Maximum force component: 3.2014921985168675e-30 eV/Angstrom Maximum stress component: 3.730391854427448e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.89983719e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.72397695e-35] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.08088069e-68 1.22495930e-49] [4.89983719e-49 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.585718375330272, -1.8922852422392067e-32, -9.746999780648834e-33], [-2.921198500388561e-32, 5.585718375330272, -1.4048574464313212e-18], [1.0552865094768144e-32, -1.4048574464313235e-18, 5.585718375330272]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.37698589e-31 -1.28518683e-30 -7.79574825e-31] [ 3.49221910e-31 8.00910935e-31 -2.28462220e-30] [ 1.31961148e-31 -1.21633754e-30 3.20149220e-30] [ 3.55721355e-31 3.20579528e-31 5.62269239e-31] [-9.40940359e-31 -4.24570650e-31 2.52447414e-30] [ 2.11030260e-31 1.11180853e-30 1.00978965e-30] [ 4.47520415e-31 5.67110205e-31 -1.67658790e-30] [-1.04797950e-30 -1.60648354e-31 -5.03998352e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.73039185e-12 3.73039185e-12 3.73039185e-12 -5.20652217e-30 -7.06810251e-60 -1.32438332e-61] energy per atom = -4.192713993349248 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0