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_BelandTammMu_2017_FeNiCr__MO_715003088863_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 13:56:45 -91.474990 1.504428 BFGS: 1 13:56:46 -91.572096 1.507759 BFGS: 2 13:56:47 -91.798838 1.515448 BFGS: 3 13:56:48 -92.026720 1.522938 BFGS: 4 13:56:49 -92.255708 1.530180 BFGS: 5 13:56:49 -92.485762 1.537149 BFGS: 6 13:56:50 -92.716818 1.543359 BFGS: 7 13:56:51 -92.948695 1.548094 BFGS: 8 13:56:52 -93.181110 1.550150 BFGS: 9 13:56:53 -93.413542 1.548284 BFGS: 10 13:56:54 -93.645403 1.542570 BFGS: 11 13:56:55 -93.876129 1.533159 BFGS: 12 13:56:56 -94.105170 1.520141 BFGS: 13 13:56:57 -94.331999 1.503657 BFGS: 14 13:56:57 -94.556098 1.483737 BFGS: 15 13:56:58 -94.776915 1.459799 BFGS: 16 13:56:59 -94.993844 1.432012 BFGS: 17 13:57:00 -95.206350 1.400830 BFGS: 18 13:57:01 -95.413926 1.366281 BFGS: 19 13:57:02 -95.616065 1.328353 BFGS: 20 13:57:03 -95.812260 1.287017 BFGS: 21 13:57:04 -96.001998 1.242257 BFGS: 22 13:57:05 -96.184761 1.194020 BFGS: 23 13:57:06 -96.360025 1.142246 BFGS: 24 13:57:07 -96.527255 1.086842 BFGS: 25 13:57:07 -96.685867 1.027280 BFGS: 26 13:57:08 -96.835183 0.962653 BFGS: 27 13:57:09 -96.974387 0.892467 BFGS: 28 13:57:10 -97.102643 0.816669 BFGS: 29 13:57:11 -97.219104 0.735201 BFGS: 30 13:57:12 -97.322914 0.647971 BFGS: 31 13:57:12 -97.413205 0.554924 BFGS: 32 13:57:13 -97.489101 0.456045 BFGS: 33 13:57:14 -97.549746 0.351650 BFGS: 34 13:57:15 -97.594326 0.241839 BFGS: 35 13:57:16 -97.622027 0.126598 BFGS: 36 13:57:17 -97.632034 0.005950 BFGS: 37 13:57:18 -97.632056 0.000140 BFGS: 38 13:57:19 -97.632056 0.000000 BFGS: 39 13:57:19 -97.632056 0.000000 Minimization converged after 39 steps. Maximum force component: 2.1908498210958848e-30 eV/Angstrom Maximum stress component: 2.416782247639043e-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 0.00000000e+00 0.00000000e+00] [5.52316747e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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([[6.347959064507674, 1.7214923402404014e-32, -7.42640663165772e-34], [1.3009385870664073e-32, 6.347959064507674, -1.2658345621239108e-17], [6.719053695965091e-34, -1.2658345621239111e-17, 6.347959064507674]]) forces = [[ 4.17304728e-31 7.30283274e-31 -4.43386273e-31] [-1.82570818e-31 2.86897000e-31 2.60815455e-31] [ 2.60815455e-32 -4.43386273e-31 -2.34733909e-31] [ 3.65141637e-31 -8.34609456e-31 3.12978546e-31] [-2.34733909e-31 3.12978546e-31 -1.04326182e-31] [ 6.78120183e-31 -4.17304728e-31 2.60815455e-32] [ 1.56489273e-31 -3.12978546e-31 3.12978546e-31] [-1.30407727e-31 7.04201728e-31 -1.40423540e-48] [ 4.17304728e-31 2.08652364e-31 3.12978546e-31] [-4.69467819e-31 2.19084982e-30 5.73794001e-31] [-3.78182410e-31 -1.69530046e-31 9.25894865e-31] [-1.04326182e-31 8.34609456e-31 4.69467819e-31] [ 2.34733909e-31 1.46056655e-30 -5.21630910e-31] [ 3.12978546e-31 -2.08652364e-31 -5.21630910e-32] [-2.08652364e-31 -7.04201728e-31 5.86834774e-31] [ 4.17304728e-31 4.17304728e-31 -8.32139499e-49] [ 8.86772547e-31 5.73794001e-31 -3.12978546e-31] [ 4.17304728e-31 -3.12978546e-31 -3.12978546e-31] [ 1.49968887e-31 -1.04326182e-31 2.34733909e-31] [-2.08652364e-31 -3.65141637e-31 8.86772547e-31] [ 3.65141637e-31 2.60815455e-31 1.04326182e-31] [ 3.12978546e-31 1.56489273e-31 -1.56489273e-31] [-1.04326182e-31 -2.08652364e-31 -5.21630910e-31] [ 3.12978546e-31 1.04326182e-31 2.08652364e-31]] stress = [ 2.41678225e-13 2.41678225e-13 2.41678225e-13 2.48309717e-31 -1.01960268e-34 2.19408230e-52] energy per atom = -4.068002333323263 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0