element(s): ['Fe', '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: ['5.8545'] model name: EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.8545, 0, 0], [0, 5.8545, 0], [0, 0, 5.8545]] ========================================= Step Time Energy fmax BFGS: 0 02:07:10 -61.552055 1.1355 BFGS: 1 02:07:10 -61.608012 1.1640 BFGS: 2 02:07:10 -61.788762 1.2438 BFGS: 3 02:07:10 -61.980469 1.3099 BFGS: 4 02:07:10 -62.180979 1.3610 BFGS: 5 02:07:10 -62.387982 1.3965 BFGS: 6 02:07:10 -62.599278 1.4189 BFGS: 7 02:07:10 -62.813197 1.4322 BFGS: 8 02:07:10 -63.028738 1.4414 BFGS: 9 02:07:10 -63.245662 1.4516 BFGS: 10 02:07:10 -63.464590 1.4692 BFGS: 11 02:07:10 -63.687137 1.5011 BFGS: 12 02:07:10 -63.915844 1.5506 BFGS: 13 02:07:10 -64.152636 1.6065 BFGS: 14 02:07:10 -64.397356 1.6535 BFGS: 15 02:07:10 -64.647340 1.6735 BFGS: 16 02:07:10 -64.896869 1.6433 BFGS: 17 02:07:10 -65.137410 1.5554 BFGS: 18 02:07:10 -65.361401 1.4259 BFGS: 19 02:07:10 -65.564231 1.2775 BFGS: 20 02:07:10 -65.745109 1.1381 BFGS: 21 02:07:10 -65.907257 1.0293 BFGS: 22 02:07:10 -66.055393 0.9503 BFGS: 23 02:07:10 -66.193450 0.8931 BFGS: 24 02:07:10 -66.323728 0.8438 BFGS: 25 02:07:10 -66.446108 0.7850 BFGS: 26 02:07:10 -66.557937 0.7000 BFGS: 27 02:07:11 -66.653663 0.5659 BFGS: 28 02:07:11 -66.723733 0.3521 BFGS: 29 02:07:11 -66.753372 0.0196 BFGS: 30 02:07:11 -66.753438 0.0047 BFGS: 31 02:07:11 -66.753442 0.0000 BFGS: 32 02:07:11 -66.753442 0.0000 BFGS: 33 02:07:11 -66.753442 0.0000 Minimization converged after 33 steps. Maximum force component: 1.1223751001329256e-29 eV/Angstrom Maximum stress component: 2.2747806446639557e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [0.0000000e+00 5.0000000e-01 5.0000000e-01] [5.0000000e-01 0.0000000e+00 5.0000000e-01] [5.0000000e-01 5.0000000e-01 0.0000000e+00] [2.5000000e-01 2.5000000e-01 2.5000000e-01] [7.5000000e-01 7.5000000e-01 2.5000000e-01] [7.5000000e-01 2.5000000e-01 7.5000000e-01] [2.5000000e-01 7.5000000e-01 7.5000000e-01] [2.5000000e-01 2.5000000e-01 7.5000000e-01] [7.5000000e-01 7.5000000e-01 7.5000000e-01] [2.5000000e-01 7.5000000e-01 2.5000000e-01] [7.5000000e-01 2.5000000e-01 2.5000000e-01] [5.0000000e-01 5.0000000e-01 5.0000000e-01] [5.0000000e-01 0.0000000e+00 0.0000000e+00] [0.0000000e+00 5.0000000e-01 0.0000000e+00] [2.4045461e-50 0.0000000e+00 5.0000000e-01]] cellpar = Cell([[5.335423010117709, 1.4100831096864966e-32, 5.121803614290133e-34], [1.1574293198429225e-32, 5.335423010117709, 1.7596942909437608e-17], [-4.812478240986985e-34, 1.75969429094376e-17, 5.335423010117709]]) 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] [ 7.89169992e-31 -3.50742219e-31 -1.06592752e-29] [ 4.87750898e-31 -1.95374377e-30 -1.12210108e-29] [ 2.31818685e-30 -3.06899441e-31 1.12237510e-29] [-8.76855547e-32 -2.47163657e-30 9.38235435e-30] [-8.33012770e-31 2.67440942e-30 1.10483799e-29] [-9.53580407e-31 -1.10703013e-30 1.04784238e-29] [-1.18375499e-30 -2.49629814e-30 -9.22342428e-30] [-9.80982143e-31 2.45519553e-30 -1.10538602e-29] [ 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 = [-2.27478064e-13 -2.27478064e-13 -2.27478064e-13 -4.12928005e-32 -2.34538885e-34 -9.20057510e-52] energy per atom = -4.172090125285527 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0