element(s): ['Ni', 'Zr'] AFLOW prototype label: A23B6_cF116_225_ad2f_e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3747', '0.71461642', '0.87979312', '0.67041534'] model name: EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr'] representative atom coordinates = [[0. 0. 0. ] [0. 0.25 0.25 ] [0.87979312 0.87979312 0.87979312] [0.67041534 0.67041534 0.67041534] [0.71461642 0. 0. ]] spacegroup = 225 cell = [[11.3747, 0, 0], [0, 11.3747, 0], [0, 0, 11.3747]] ========================================= Step Time Energy fmax BFGS: 0 11:05:51 -598.167469 0.6651 BFGS: 1 11:05:52 -598.428146 0.5531 BFGS: 2 11:05:53 -599.068789 0.4893 BFGS: 3 11:05:53 -599.080992 0.4879 BFGS: 4 11:05:54 -599.155401 0.4776 BFGS: 5 11:05:56 -599.224054 0.4668 BFGS: 6 11:05:58 -599.287792 0.4556 BFGS: 7 11:05:59 -599.347512 0.4444 BFGS: 8 11:06:01 -599.403990 0.4331 BFGS: 9 11:06:02 -599.457819 0.4218 BFGS: 10 11:06:02 -599.509438 0.4106 BFGS: 11 11:06:04 -599.559164 0.3994 BFGS: 12 11:06:05 -599.607228 0.3882 BFGS: 13 11:06:07 -599.653794 0.3771 BFGS: 14 11:06:08 -599.698982 0.3662 BFGS: 15 11:06:10 -599.742875 0.3553 BFGS: 16 11:06:11 -599.785536 0.3446 BFGS: 17 11:06:12 -599.827007 0.3340 BFGS: 18 11:06:13 -599.867318 0.3235 BFGS: 19 11:06:14 -599.906494 0.3133 BFGS: 20 11:06:15 -599.944553 0.3032 BFGS: 21 11:06:16 -599.981511 0.2933 BFGS: 22 11:06:16 -600.017384 0.2836 BFGS: 23 11:06:17 -600.052188 0.2741 BFGS: 24 11:06:18 -600.085942 0.2649 BFGS: 25 11:06:18 -600.118667 0.2558 BFGS: 26 11:06:19 -600.150387 0.2470 BFGS: 27 11:06:19 -600.181129 0.2384 BFGS: 28 11:06:20 -600.210923 0.2301 BFGS: 29 11:06:21 -600.239801 0.2220 BFGS: 30 11:06:21 -600.267799 0.2142 BFGS: 31 11:06:22 -600.294953 0.2066 BFGS: 32 11:06:22 -600.321300 0.1992 BFGS: 33 11:06:23 -600.346877 0.1921 BFGS: 34 11:06:24 -600.371721 0.1852 BFGS: 35 11:06:24 -600.395867 0.1785 BFGS: 36 11:06:25 -600.419345 0.1719 BFGS: 37 11:06:25 -600.442184 0.1656 BFGS: 38 11:06:26 -600.464408 0.1594 BFGS: 39 11:06:26 -600.486035 0.1533 BFGS: 40 11:06:27 -600.507076 0.1474 BFGS: 41 11:06:28 -600.527539 0.1415 BFGS: 42 11:06:28 -600.547420 0.1357 BFGS: 43 11:06:29 -600.566713 0.1299 BFGS: 44 11:06:30 -600.585401 0.1241 BFGS: 45 11:06:31 -600.603460 0.1182 BFGS: 46 11:06:32 -600.620860 0.1123 BFGS: 47 11:06:33 -600.637562 0.1064 BFGS: 48 11:06:34 -600.653522 0.1002 BFGS: 49 11:06:34 -600.668686 0.0940 BFGS: 50 11:06:35 -600.682997 0.0875 BFGS: 51 11:06:37 -600.696390 0.0809 BFGS: 52 11:06:38 -600.708792 0.0739 BFGS: 53 11:06:38 -600.720129 0.0667 BFGS: 54 11:06:39 -600.730318 0.0592 BFGS: 55 11:06:41 -600.739273 0.0514 BFGS: 56 11:06:42 -600.746906 0.0431 BFGS: 57 11:06:42 -600.753125 0.0345 BFGS: 58 11:06:43 -600.757845 0.0285 BFGS: 59 11:06:44 -600.760983 0.0250 BFGS: 60 11:06:45 -600.762476 0.0197 BFGS: 61 11:06:45 -600.762721 0.0162 BFGS: 62 11:06:46 -600.763027 0.0095 BFGS: 63 11:06:46 -600.763252 0.0056 BFGS: 64 11:06:47 -600.763323 0.0038 BFGS: 65 11:06:47 -600.763338 0.0024 BFGS: 66 11:06:48 -600.763346 0.0025 BFGS: 67 11:06:48 -600.763358 0.0025 BFGS: 68 11:06:49 -600.763370 0.0019 BFGS: 69 11:06:50 -600.763377 0.0008 BFGS: 70 11:06:50 -600.763379 0.0002 BFGS: 71 11:06:51 -600.763379 0.0000 BFGS: 72 11:06:52 -600.763379 0.0000 BFGS: 73 11:06:52 -600.763379 0.0000 BFGS: 74 11:06:53 -600.763379 0.0000 BFGS: 75 11:06:53 -600.763379 0.0000 BFGS: 76 11:06:54 -600.763379 0.0000 Minimization converged after 76 steps. Maximum force component: 1.106474193508339e-09 eV/Angstrom Maximum stress component: 9.455944222575833e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.87772611e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 2.50000000e-01 2.50000000e-01] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [0.00000000e+00 2.50000000e-01 7.50000000e-01] [9.84324865e-37 7.50000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 8.25832677e-35] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [8.79122210e-01 8.79122210e-01 8.79122210e-01] [1.20877790e-01 1.20877790e-01 8.79122210e-01] [1.20877790e-01 8.79122210e-01 1.20877790e-01] [8.79122210e-01 1.20877790e-01 1.20877790e-01] [8.79122210e-01 8.79122210e-01 1.20877790e-01] [1.20877790e-01 1.20877790e-01 1.20877790e-01] [8.79122210e-01 1.20877790e-01 8.79122210e-01] [1.20877790e-01 8.79122210e-01 8.79122210e-01] [8.79122210e-01 3.79122210e-01 3.79122210e-01] [1.20877790e-01 6.20877790e-01 3.79122210e-01] [1.20877790e-01 3.79122210e-01 6.20877790e-01] [8.79122210e-01 6.20877790e-01 6.20877790e-01] [8.79122210e-01 3.79122210e-01 6.20877790e-01] [1.20877790e-01 6.20877790e-01 6.20877790e-01] [8.79122210e-01 6.20877790e-01 3.79122210e-01] [1.20877790e-01 3.79122210e-01 3.79122210e-01] [3.79122210e-01 8.79122210e-01 3.79122210e-01] [6.20877790e-01 1.20877790e-01 3.79122210e-01] [6.20877790e-01 8.79122210e-01 6.20877790e-01] [3.79122210e-01 1.20877790e-01 6.20877790e-01] [3.79122210e-01 8.79122210e-01 6.20877790e-01] [6.20877790e-01 1.20877790e-01 6.20877790e-01] [3.79122210e-01 1.20877790e-01 3.79122210e-01] [6.20877790e-01 8.79122210e-01 3.79122210e-01] [3.79122210e-01 3.79122210e-01 8.79122210e-01] [6.20877790e-01 6.20877790e-01 8.79122210e-01] [6.20877790e-01 3.79122210e-01 1.20877790e-01] [3.79122210e-01 6.20877790e-01 1.20877790e-01] [3.79122210e-01 3.79122210e-01 1.20877790e-01] [6.20877790e-01 6.20877790e-01 1.20877790e-01] [3.79122210e-01 6.20877790e-01 8.79122210e-01] [6.20877790e-01 3.79122210e-01 8.79122210e-01] [6.70456426e-01 6.70456426e-01 6.70456426e-01] [3.29543574e-01 3.29543574e-01 6.70456426e-01] [3.29543574e-01 6.70456426e-01 3.29543574e-01] [6.70456426e-01 3.29543574e-01 3.29543574e-01] [6.70456426e-01 6.70456426e-01 3.29543574e-01] [3.29543574e-01 3.29543574e-01 3.29543574e-01] [6.70456426e-01 3.29543574e-01 6.70456426e-01] [3.29543574e-01 6.70456426e-01 6.70456426e-01] [6.70456426e-01 1.70456426e-01 1.70456426e-01] [3.29543574e-01 8.29543574e-01 1.70456426e-01] [3.29543574e-01 1.70456426e-01 8.29543574e-01] [6.70456426e-01 8.29543574e-01 8.29543574e-01] [6.70456426e-01 1.70456426e-01 8.29543574e-01] [3.29543574e-01 8.29543574e-01 8.29543574e-01] [6.70456426e-01 8.29543574e-01 1.70456426e-01] [3.29543574e-01 1.70456426e-01 1.70456426e-01] [1.70456426e-01 6.70456426e-01 1.70456426e-01] [8.29543574e-01 3.29543574e-01 1.70456426e-01] [8.29543574e-01 6.70456426e-01 8.29543574e-01] [1.70456426e-01 3.29543574e-01 8.29543574e-01] [1.70456426e-01 6.70456426e-01 8.29543574e-01] [8.29543574e-01 3.29543574e-01 8.29543574e-01] [1.70456426e-01 3.29543574e-01 1.70456426e-01] [8.29543574e-01 6.70456426e-01 1.70456426e-01] [1.70456426e-01 1.70456426e-01 6.70456426e-01] [8.29543574e-01 8.29543574e-01 6.70456426e-01] [8.29543574e-01 1.70456426e-01 3.29543574e-01] [1.70456426e-01 8.29543574e-01 3.29543574e-01] [1.70456426e-01 1.70456426e-01 3.29543574e-01] [8.29543574e-01 8.29543574e-01 3.29543574e-01] [1.70456426e-01 8.29543574e-01 6.70456426e-01] [8.29543574e-01 1.70456426e-01 6.70456426e-01] [7.36490362e-01 1.42354914e-37 0.00000000e+00] [2.63509638e-01 0.00000000e+00 1.14770091e-36] [0.00000000e+00 7.36490362e-01 0.00000000e+00] [8.51596905e-37 2.63509638e-01 6.60666142e-35] [5.16096834e-37 0.00000000e+00 7.36490362e-01] [0.00000000e+00 0.00000000e+00 2.63509638e-01] [7.36490362e-01 5.00000000e-01 5.00000000e-01] [2.63509638e-01 5.00000000e-01 5.00000000e-01] [6.61139463e-38 2.36490362e-01 5.00000000e-01] [7.68236418e-37 7.63509638e-01 5.00000000e-01] [4.28502032e-37 5.00000000e-01 2.36490362e-01] [5.59142345e-37 5.00000000e-01 7.63509638e-01] [2.36490362e-01 0.00000000e+00 5.00000000e-01] [7.63509638e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.36490362e-01 5.00000000e-01] [5.00000000e-01 2.63509638e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.36490362e-01] [5.00000000e-01 6.60666142e-35 7.63509638e-01] [2.36490362e-01 5.00000000e-01 0.00000000e+00] [7.63509638e-01 5.00000000e-01 3.30333071e-35] [5.00000000e-01 2.36490362e-01 3.30333071e-35] [5.00000000e-01 7.63509638e-01 2.64266457e-34] [5.00000000e-01 5.00000000e-01 7.36490362e-01] [5.00000000e-01 5.00000000e-01 2.63509638e-01]] cellpar = Cell([[11.660533653875719, -1.0094920474160435e-32, 7.002162303321361e-33], [1.2343569109534756e-31, 11.660533653875719, -5.0496898999886694e-18], [1.7395570886018325e-32, -5.049689899988674e-18, 11.660533653875719]]) 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] [ 9.58181160e-32 -5.03045109e-31 -1.79509252e-30] [ 1.65873783e-63 4.79090580e-31 -2.28765752e-30] [ 2.57300359e-63 -7.46906802e-49 1.72472609e-30] [ 9.58181160e-32 -1.19772645e-32 2.39545290e-31] [-5.26999638e-31 9.99353006e-32 -3.47340670e-31] [ 5.98863225e-31 -1.19772645e-32 -3.59317935e-32] [ 5.49457009e-31 -5.98863225e-33 -2.21579393e-31] [ 1.55704438e-31 -9.88124321e-32 -9.10272102e-31] [-1.91636232e-31 1.04202201e-30 1.05923933e-31] [ 9.70158424e-31 2.39545290e-32 -1.19772645e-32] [-7.66544928e-31 2.39545290e-31 -1.79658967e-32] [ 1.40732858e-31 -4.97056477e-31 -8.23436934e-32] [ 9.58181160e-32 -9.58181160e-32 1.24563551e-30] [-4.31181522e-31 2.63232779e-49 -6.07846173e-31] [ 1.78680805e-64 -5.18685279e-50 1.19772645e-31] [-4.55136051e-31 9.58181160e-32 -4.25192890e-31] [ 3.11408877e-31 -2.15590761e-31 -9.58181160e-32] [-1.17377192e-30 2.75477083e-31 -1.19297614e-49] [ 4.79090580e-32 -4.79090580e-32 2.07474112e-50] [ 1.90887653e-31 5.50954167e-31 9.58181160e-32] [ 1.01806748e-31 -1.01806748e-30 -1.48518080e-30] [-2.99431612e-33 8.98294837e-31 -6.70726812e-31] [-1.19772645e-32 -2.63499819e-31 2.39545290e-31] [ 8.98294837e-32 -4.13215625e-31 3.80652437e-31] [ 1.52564646e-10 1.52564646e-10 1.52564646e-10] [-1.52564646e-10 -1.52564646e-10 1.52564646e-10] [-1.52564646e-10 1.52564646e-10 -1.52564646e-10] [ 1.52564646e-10 -1.52564646e-10 -1.52564646e-10] [ 1.52564646e-10 1.52564646e-10 -1.52564646e-10] [-1.52564646e-10 -1.52564646e-10 -1.52564646e-10] [ 1.52564646e-10 -1.52564646e-10 1.52564646e-10] [-1.52564646e-10 1.52564646e-10 1.52564646e-10] [ 1.52564646e-10 1.52564646e-10 1.52564646e-10] [-1.52564646e-10 -1.52564646e-10 1.52564646e-10] [-1.52564646e-10 1.52564646e-10 -1.52564646e-10] [ 1.52564646e-10 -1.52564646e-10 -1.52564646e-10] [ 1.52564646e-10 1.52564646e-10 -1.52564646e-10] [-1.52564646e-10 -1.52564646e-10 -1.52564646e-10] [ 1.52564646e-10 -1.52564646e-10 1.52564646e-10] [-1.52564646e-10 1.52564646e-10 1.52564646e-10] [ 1.52564646e-10 1.52564646e-10 1.52564646e-10] [-1.52564646e-10 -1.52564646e-10 1.52564646e-10] [-1.52564646e-10 1.52564646e-10 -1.52564646e-10] [ 1.52564646e-10 -1.52564646e-10 -1.52564646e-10] [ 1.52564646e-10 1.52564646e-10 -1.52564646e-10] [-1.52564646e-10 -1.52564646e-10 -1.52564646e-10] [ 1.52564646e-10 -1.52564646e-10 1.52564646e-10] [-1.52564646e-10 1.52564646e-10 1.52564646e-10] [ 1.52564646e-10 1.52564646e-10 1.52564646e-10] [-1.52564646e-10 -1.52564646e-10 1.52564646e-10] [-1.52564646e-10 1.52564646e-10 -1.52564646e-10] [ 1.52564646e-10 -1.52564646e-10 -1.52564646e-10] [ 1.52564646e-10 1.52564646e-10 -1.52564646e-10] [-1.52564646e-10 -1.52564646e-10 -1.52564646e-10] [ 1.52564646e-10 -1.52564646e-10 1.52564646e-10] [-1.52564646e-10 1.52564646e-10 1.52564646e-10] [ 1.28908915e-10 1.28908915e-10 1.28908915e-10] [-1.28908915e-10 -1.28908915e-10 1.28908915e-10] [-1.28908915e-10 1.28908915e-10 -1.28908915e-10] [ 1.28908915e-10 -1.28908915e-10 -1.28908915e-10] [ 1.28908915e-10 1.28908915e-10 -1.28908915e-10] [-1.28908915e-10 -1.28908915e-10 -1.28908915e-10] [ 1.28908915e-10 -1.28908915e-10 1.28908915e-10] [-1.28908915e-10 1.28908915e-10 1.28908915e-10] [ 1.28908915e-10 1.28908915e-10 1.28908915e-10] [-1.28908915e-10 -1.28908915e-10 1.28908915e-10] [-1.28908915e-10 1.28908915e-10 -1.28908915e-10] [ 1.28908915e-10 -1.28908915e-10 -1.28908915e-10] [ 1.28908915e-10 1.28908915e-10 -1.28908915e-10] [-1.28908915e-10 -1.28908915e-10 -1.28908915e-10] [ 1.28908915e-10 -1.28908915e-10 1.28908915e-10] [-1.28908915e-10 1.28908915e-10 1.28908915e-10] [ 1.28908915e-10 1.28908915e-10 1.28908915e-10] [-1.28908915e-10 -1.28908915e-10 1.28908915e-10] [-1.28908915e-10 1.28908915e-10 -1.28908915e-10] [ 1.28908915e-10 -1.28908915e-10 -1.28908915e-10] [ 1.28908915e-10 1.28908915e-10 -1.28908915e-10] [-1.28908915e-10 -1.28908915e-10 -1.28908915e-10] [ 1.28908915e-10 -1.28908915e-10 1.28908915e-10] [-1.28908915e-10 1.28908915e-10 1.28908915e-10] [ 1.28908915e-10 1.28908915e-10 1.28908915e-10] [-1.28908915e-10 -1.28908915e-10 1.28908915e-10] [-1.28908915e-10 1.28908915e-10 -1.28908915e-10] [ 1.28908915e-10 -1.28908915e-10 -1.28908915e-10] [ 1.28908915e-10 1.28908915e-10 -1.28908915e-10] [-1.28908915e-10 -1.28908915e-10 -1.28908915e-10] [ 1.28908915e-10 -1.28908915e-10 1.28908915e-10] [-1.28908915e-10 1.28908915e-10 1.28908915e-10] [-1.10647419e-09 5.16519531e-32 -2.99431612e-33] [ 1.10647419e-09 4.49147419e-32 -2.99431612e-33] [-1.17128779e-41 -1.10647419e-09 4.79215649e-28] [ 1.17128779e-41 1.10647419e-09 -4.79122825e-28] [ 4.79090580e-32 4.79167740e-28 -1.10647419e-09] [ 4.79090580e-32 -4.79167740e-28 1.10647419e-09] [-1.10647419e-09 4.79090580e-32 -6.64438898e-43] [ 1.10647419e-09 4.79090580e-32 6.64438856e-43] [-1.17128779e-41 -1.10647419e-09 4.79215649e-28] [ 1.17128779e-41 1.10647419e-09 -4.79119831e-28] [ 4.79090580e-32 4.79167740e-28 -1.10647419e-09] [ 4.79090580e-32 -4.79167740e-28 1.10647419e-09] [-1.10647419e-09 4.79090580e-32 -6.64438898e-43] [ 1.10647419e-09 4.79090580e-32 6.64438856e-43] [-1.17128779e-41 -1.10647419e-09 4.79215649e-28] [ 1.17128779e-41 1.10647419e-09 -4.79119831e-28] [ 4.79090580e-32 4.79167740e-28 -1.10647419e-09] [ 4.79090580e-32 -4.79172232e-28 1.10647419e-09] [-1.10647419e-09 4.79090580e-32 -6.64438898e-43] [ 1.10647419e-09 4.79090580e-32 6.64438856e-43] [-1.17128779e-41 -1.10647419e-09 4.79214152e-28] [-5.98863224e-33 1.10647419e-09 -4.79131808e-28] [ 4.79090580e-32 4.79167740e-28 -1.10647419e-09] [ 4.79090580e-32 -4.79167740e-28 1.10647419e-09]] stress = [-9.45594422e-11 -9.45594422e-11 -9.45594422e-11 -1.33381376e-27 -2.11524361e-34 -1.70694837e-50] energy per atom = -5.178994645827097 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0