element(s): ['Al', 'Co'] AFLOW prototype label: A5B2_hP28_194_ahk_ch Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6036', '0.98991267', '0.53345102', '0.87261969', '0.19531503', '0.059205439'] model name: EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Co', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.53345102 0.06690204 0.25 ] [0.19531503 0.39063006 0.44079456] [0.33333333 0.66666667 0.25 ] [0.87261969 0.74523938 0.25 ]] spacegroup = 194 cell = [[7.6036, 0, 0], [-3.8018, 6.5849107602154, 0], [0, 0, 7.5269]] ========================================= Step Time Energy fmax BFGS: 0 15:54:11 -106.438345 1.166258 BFGS: 1 15:54:11 -106.597412 1.041863 BFGS: 2 15:54:11 -106.985635 0.657551 BFGS: 3 15:54:11 -107.224955 0.311704 BFGS: 4 15:54:11 -107.294329 0.202998 BFGS: 5 15:54:11 -107.300684 0.142505 BFGS: 6 15:54:11 -107.317795 0.127579 BFGS: 7 15:54:11 -107.322350 0.120229 BFGS: 8 15:54:12 -107.323336 0.116571 BFGS: 9 15:54:12 -107.323857 0.114843 BFGS: 10 15:54:12 -107.324978 0.111742 BFGS: 11 15:54:12 -107.326899 0.106576 BFGS: 12 15:54:12 -107.329772 0.098066 BFGS: 13 15:54:12 -107.332906 0.089382 BFGS: 14 15:54:12 -107.335918 0.089535 BFGS: 15 15:54:12 -107.338706 0.065623 BFGS: 16 15:54:12 -107.341037 0.059857 BFGS: 17 15:54:12 -107.342930 0.065762 BFGS: 18 15:54:12 -107.344888 0.071599 BFGS: 19 15:54:12 -107.347929 0.088092 BFGS: 20 15:54:12 -107.351491 0.093008 BFGS: 21 15:54:12 -107.355406 0.094666 BFGS: 22 15:54:12 -107.359547 0.098595 BFGS: 23 15:54:12 -107.363746 0.095898 BFGS: 24 15:54:12 -107.367804 0.087425 BFGS: 25 15:54:12 -107.371489 0.073560 BFGS: 26 15:54:13 -107.374537 0.066814 BFGS: 27 15:54:13 -107.376620 0.072972 BFGS: 28 15:54:13 -107.377346 0.076416 BFGS: 29 15:54:13 -107.377642 0.075887 BFGS: 30 15:54:13 -107.378857 0.070346 BFGS: 31 15:54:13 -107.380333 0.061490 BFGS: 32 15:54:13 -107.383403 0.075288 BFGS: 33 15:54:13 -107.386481 0.072024 BFGS: 34 15:54:13 -107.389161 0.052554 BFGS: 35 15:54:13 -107.390863 0.021216 BFGS: 36 15:54:13 -107.391147 0.002698 BFGS: 37 15:54:13 -107.391162 0.000747 BFGS: 38 15:54:13 -107.391163 0.000104 BFGS: 39 15:54:13 -107.391163 0.000020 BFGS: 40 15:54:13 -107.391163 0.000003 BFGS: 41 15:54:14 -107.391163 0.000001 BFGS: 42 15:54:14 -107.391163 0.000000 BFGS: 43 15:54:14 -107.391163 0.000000 BFGS: 44 15:54:14 -107.391163 0.000000 Minimization converged after 44 steps. Maximum force component: 2.156249691580317e-09 eV/Angstrom Maximum stress component: 2.981434816747692e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.54384847 0.08769694 0.25 ] [0.91230306 0.45615153 0.25 ] [0.54384847 0.45615153 0.25 ] [0.45615153 0.91230306 0.75 ] [0.08769694 0.54384847 0.75 ] [0.45615153 0.54384847 0.75 ] [0.19577617 0.39155235 0.44213316] [0.60844765 0.80422383 0.44213316] [0.19577617 0.80422383 0.44213316] [0.80422383 0.60844765 0.94213316] [0.39155235 0.19577617 0.94213316] [0.80422383 0.19577617 0.94213316] [0.39155235 0.19577617 0.55786684] [0.80422383 0.60844765 0.55786684] [0.80422383 0.19577617 0.55786684] [0.60844765 0.80422383 0.05786684] [0.19577617 0.39155235 0.05786684] [0.19577617 0.80422383 0.05786684] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.88306897 0.76613794 0.25 ] [0.23386206 0.11693103 0.25 ] [0.88306897 0.11693103 0.25 ] [0.11693103 0.23386206 0.75 ] [0.76613794 0.88306897 0.75 ] [0.11693103 0.88306897 0.75 ]] cellpar = Cell([[7.735997987017561, 7.679854993163695e-18, 1.7285223304832568e-37], [-3.8679989935087806, 6.69957078038249, 1.9097992407272673e-37], [1.2869405798697277e-36, -8.623006739175949e-37, 7.269656331275811]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.83047768e-25 -1.77626497e-09 1.30674589e-32] [ 1.53829059e-09 8.88132484e-10 7.46711937e-33] [-1.53829059e-09 8.88132484e-10 -2.05345783e-32] [-3.83018629e-25 1.77626497e-09 7.35489851e-47] [-1.53829059e-09 -8.88132484e-10 -7.11458773e-47] [ 1.53829059e-09 -8.88132484e-10 -2.40310787e-48] [ 6.74625617e-25 -2.15624969e-09 1.53006648e-09] [ 1.86736701e-09 1.07812485e-09 1.53006648e-09] [-1.86736701e-09 1.07812485e-09 1.53006648e-09] [-6.74625617e-25 2.15624969e-09 1.53006648e-09] [-1.86736701e-09 -1.07812485e-09 1.53006648e-09] [ 1.86736701e-09 -1.07812485e-09 1.53006648e-09] [-1.86736701e-09 -1.07812485e-09 -1.53006648e-09] [-6.74625617e-25 2.15624969e-09 -1.53006648e-09] [ 1.86736701e-09 -1.07812485e-09 -1.53006648e-09] [ 1.86736701e-09 1.07812485e-09 -1.53006648e-09] [ 6.74625617e-25 -2.15624969e-09 -1.53006648e-09] [-1.86736701e-09 1.07812485e-09 -1.53006648e-09] [ 3.81414148e-31 -2.20209561e-31 -1.26941029e-31] [ 5.08552198e-31 -2.20209561e-31 2.24491491e-69] [ 3.54759472e-28 1.10672114e-09 -1.94145104e-31] [-9.58448624e-10 -5.53360571e-10 -5.97369549e-32] [ 9.58448624e-10 -5.53360571e-10 -1.49728241e-48] [-3.54759472e-28 -1.10672114e-09 2.38947820e-31] [ 9.58448624e-10 5.53360571e-10 -1.19473910e-31] [-9.58448624e-10 5.53360571e-10 1.49728241e-48]] stress = [ 2.55445076e-11 2.55445076e-11 -2.98143482e-11 -8.43603445e-35 1.46116403e-34 1.47299033e-27] energy per atom = -3.8353986888046037 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0