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_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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 17:18:01 -100.768798 1.8164 BFGS: 1 17:18:02 -100.910583 1.8263 BFGS: 2 17:18:02 -101.185871 1.8437 BFGS: 3 17:18:02 -101.463451 1.8563 BFGS: 4 17:18:02 -101.742368 1.8610 BFGS: 5 17:18:02 -102.021203 1.8549 BFGS: 6 17:18:02 -102.298220 1.8365 BFGS: 7 17:18:02 -102.571517 1.8052 BFGS: 8 17:18:02 -102.839118 1.7605 BFGS: 9 17:18:02 -103.098955 1.7016 BFGS: 10 17:18:02 -103.348820 1.6274 BFGS: 11 17:18:02 -103.586371 1.5375 BFGS: 12 17:18:02 -103.809411 1.4343 BFGS: 13 17:18:02 -104.016159 1.3209 BFGS: 14 17:18:02 -104.205320 1.2004 BFGS: 15 17:18:02 -104.376131 1.0769 BFGS: 16 17:18:02 -104.528423 0.9542 BFGS: 17 17:18:02 -104.662674 0.8371 BFGS: 18 17:18:02 -104.780079 0.7305 BFGS: 19 17:18:02 -104.882613 0.6398 BFGS: 20 17:18:02 -104.973102 0.5709 BFGS: 21 17:18:02 -105.055145 0.5267 BFGS: 22 17:18:02 -105.131978 0.4998 BFGS: 23 17:18:02 -105.205421 0.4796 BFGS: 24 17:18:02 -105.275599 0.4542 BFGS: 25 17:18:02 -105.340769 0.4105 BFGS: 26 17:18:02 -105.397136 0.3343 BFGS: 27 17:18:02 -105.438653 0.2098 BFGS: 28 17:18:02 -105.456946 0.0238 BFGS: 29 17:18:02 -105.457134 0.0043 BFGS: 30 17:18:02 -105.457141 0.0001 BFGS: 31 17:18:02 -105.457141 0.0000 BFGS: 32 17:18:02 -105.457141 0.0000 Minimization converged after 32 steps. Maximum force component: 1.220939153262028e-30 eV/Angstrom Maximum stress component: 3.8737628568757684e-13 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 3.72394923e-33 6.80398704e-34] [1.66436757e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.14652523e-33] [5.00000000e-01 5.48556448e-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([[6.4600664367641984, 7.774844365843924e-34, 5.7051688570097845e-33], [-1.2860624365089672e-32, 6.4600664367641984, 1.74888326042512e-17], [-4.340358720014887e-33, 1.7488832604251194e-17, 6.4600664367641984]]) forces = [[-7.96264665e-32 -7.69722510e-31 -2.05701705e-31] [-2.12337244e-31 4.31310027e-32 -1.45981855e-31] [ 1.92430627e-31 2.38879400e-31 -1.24416354e-31] [-2.38879400e-31 3.45048022e-31 -7.96264665e-32] [ 2.78692633e-31 -3.98132333e-31 -2.72057094e-31] [ 2.12337244e-31 4.37945566e-31 1.72524011e-31] [ 1.99066166e-31 1.45981855e-31 -1.72524011e-31] [-1.85795089e-31 -2.25608322e-31 4.37945566e-31] [ 1.76352451e-64 -7.96264665e-32 -2.65421555e-32] [-1.06168622e-31 8.49348976e-31 -1.59252933e-31] [-2.38879400e-31 -3.18505866e-31 -5.30843110e-32] [-1.32710778e-31 2.65421555e-31 -3.98132333e-31] [ 1.06168622e-31 -1.22093915e-30 -2.12337244e-31] [ 2.65421555e-31 -2.65421555e-32 3.98132333e-31] [-2.12337244e-31 -1.45981855e-31 -2.38879400e-31] [-1.59252933e-31 -1.06168622e-31 5.30843110e-32] [ 1.06168622e-31 1.16785484e-30 -2.12337244e-31] [ 1.32710778e-31 -5.30843110e-32 4.24674488e-31] [ 2.65421555e-32 -2.38879400e-31 6.63553888e-32] [-7.96264665e-32 -3.18505866e-31 -5.30843110e-32] [-7.96264665e-32 -5.30843110e-32 1.06168622e-31] [-1.59252933e-31 -6.90096043e-31 1.06168622e-31] [ 4.96687521e-64 -1.06168622e-31 -4.24674488e-31] [-1.32710778e-31 -5.30843110e-32 1.06168622e-31]] stress = [-3.87376286e-13 -3.87376286e-13 -3.87376286e-13 5.61937015e-30 -4.92260786e-35 -8.50852824e-52] energy per atom = -4.394047522805529 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0