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 13:37:26 -598.167469 0.6651 BFGS: 1 13:37:27 -598.428146 0.5531 BFGS: 2 13:37:28 -599.068789 0.4893 BFGS: 3 13:37:28 -599.080992 0.4879 BFGS: 4 13:37:29 -599.155401 0.4776 BFGS: 5 13:37:30 -599.224054 0.4668 BFGS: 6 13:37:30 -599.287792 0.4556 BFGS: 7 13:37:31 -599.347512 0.4444 BFGS: 8 13:37:31 -599.403990 0.4331 BFGS: 9 13:37:31 -599.457819 0.4218 BFGS: 10 13:37:32 -599.509438 0.4106 BFGS: 11 13:37:32 -599.559164 0.3994 BFGS: 12 13:37:33 -599.607228 0.3882 BFGS: 13 13:37:34 -599.653794 0.3771 BFGS: 14 13:37:34 -599.698982 0.3662 BFGS: 15 13:37:35 -599.742875 0.3553 BFGS: 16 13:37:35 -599.785536 0.3446 BFGS: 17 13:37:36 -599.827007 0.3340 BFGS: 18 13:37:36 -599.867318 0.3235 BFGS: 19 13:37:37 -599.906494 0.3133 BFGS: 20 13:37:37 -599.944553 0.3032 BFGS: 21 13:37:38 -599.981511 0.2933 BFGS: 22 13:37:39 -600.017384 0.2836 BFGS: 23 13:37:39 -600.052188 0.2741 BFGS: 24 13:37:40 -600.085942 0.2649 BFGS: 25 13:37:41 -600.118667 0.2558 BFGS: 26 13:37:41 -600.150387 0.2470 BFGS: 27 13:37:42 -600.181129 0.2384 BFGS: 28 13:37:42 -600.210923 0.2301 BFGS: 29 13:37:43 -600.239801 0.2220 BFGS: 30 13:37:43 -600.267799 0.2142 BFGS: 31 13:37:43 -600.294953 0.2066 BFGS: 32 13:37:44 -600.321300 0.1992 BFGS: 33 13:37:44 -600.346877 0.1921 BFGS: 34 13:37:45 -600.371721 0.1852 BFGS: 35 13:37:45 -600.395867 0.1785 BFGS: 36 13:37:46 -600.419345 0.1719 BFGS: 37 13:37:46 -600.442184 0.1656 BFGS: 38 13:37:47 -600.464408 0.1594 BFGS: 39 13:37:47 -600.486035 0.1533 BFGS: 40 13:37:48 -600.507076 0.1474 BFGS: 41 13:37:48 -600.527539 0.1415 BFGS: 42 13:37:49 -600.547420 0.1357 BFGS: 43 13:37:49 -600.566713 0.1299 BFGS: 44 13:37:50 -600.585401 0.1241 BFGS: 45 13:37:50 -600.603460 0.1182 BFGS: 46 13:37:50 -600.620860 0.1123 BFGS: 47 13:37:51 -600.637562 0.1064 BFGS: 48 13:37:52 -600.653522 0.1002 BFGS: 49 13:37:52 -600.668686 0.0940 BFGS: 50 13:37:52 -600.682997 0.0875 BFGS: 51 13:37:53 -600.696390 0.0809 BFGS: 52 13:37:53 -600.708792 0.0739 BFGS: 53 13:37:54 -600.720129 0.0667 BFGS: 54 13:37:54 -600.730318 0.0592 BFGS: 55 13:37:55 -600.739273 0.0514 BFGS: 56 13:37:55 -600.746906 0.0431 BFGS: 57 13:37:56 -600.753125 0.0345 BFGS: 58 13:37:56 -600.757845 0.0285 BFGS: 59 13:37:57 -600.760983 0.0250 BFGS: 60 13:37:57 -600.762476 0.0197 BFGS: 61 13:37:58 -600.762721 0.0162 BFGS: 62 13:37:58 -600.763027 0.0095 BFGS: 63 13:37:59 -600.763252 0.0056 BFGS: 64 13:37:59 -600.763323 0.0038 BFGS: 65 13:38:00 -600.763338 0.0024 BFGS: 66 13:38:00 -600.763346 0.0025 BFGS: 67 13:38:01 -600.763358 0.0025 BFGS: 68 13:38:01 -600.763370 0.0019 BFGS: 69 13:38:02 -600.763377 0.0008 BFGS: 70 13:38:02 -600.763379 0.0002 BFGS: 71 13:38:02 -600.763379 0.0000 BFGS: 72 13:38:03 -600.763379 0.0000 BFGS: 73 13:38:03 -600.763379 0.0000 BFGS: 74 13:38:03 -600.763379 0.0000 BFGS: 75 13:38:04 -600.763379 0.0000 BFGS: 76 13:38:04 -600.763379 0.0000 Minimization converged after 76 steps. Maximum force component: 1.1064830382630791e-09 eV/Angstrom Maximum stress component: 9.456039036825855e-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] [0.00000000e+00 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] [1.40576286e-36 7.50000000e-01 2.50000000e-01] [1.33376819e-36 2.50000000e-01 7.50000000e-01] [0.00000000e+00 7.50000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 8.25832677e-36 7.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [7.50000000e-01 6.60666142e-35 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 2.47749803e-35] [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 0.00000000e+00 0.00000000e+00] [2.63509638e-01 0.00000000e+00 1.78617644e-37] [0.00000000e+00 7.36490362e-01 0.00000000e+00] [2.24123425e-37 2.63509638e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 7.36490362e-01] [7.93637366e-38 4.12916338e-36 2.63509638e-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] [1.30850851e-37 7.63509638e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.36490362e-01] [3.17534055e-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 3.30333071e-35 2.36490362e-01] [5.00000000e-01 0.00000000e+00 7.63509638e-01] [2.36490362e-01 5.00000000e-01 0.00000000e+00] [7.63509638e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-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]] cellpar = Cell([[11.660533653875715, -5.692963186820905e-32, -2.4155798056441233e-32], [-4.30118867526508e-33, 11.660533653875715, -8.226095089010415e-19], [1.509312665929552e-32, -8.226095089010761e-19, 11.660533653875715]]) 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] [ 4.79090580e-32 -1.62890797e-30 -1.48518080e-30] [-7.18635870e-32 9.82135689e-31 -1.73670335e-30] [-2.39545290e-32 -8.38408515e-31 1.20970371e-30] [-4.79090580e-32 1.43727174e-31 3.09312856e-30] [ 2.31760068e-30 4.79090580e-32 -8.14453986e-31] [ 5.50954167e-31 -4.49147419e-32 -1.14981739e-30] [-2.10799855e-30 3.59317935e-32 -5.43468377e-31] [ 2.15590761e-31 -4.79090580e-32 -6.88692709e-31] [-2.97036160e-30 1.36540815e-30 4.79090580e-32] [ 7.18635870e-31 4.31181522e-31 -5.09033741e-32] [-2.28166889e-30 -5.50954167e-31 5.68920064e-32] [ 1.51362680e-30 -2.02415770e-30 -5.16519531e-32] [-3.59317935e-30 -4.79090580e-32 1.84449873e-30] [-3.84170759e-30 4.79090580e-32 -7.18635870e-31] [ 5.05440562e-30 -4.79090580e-32 -3.59317935e-31] [ 6.22817754e-31 4.79090580e-32 -2.16788487e-30] [ 1.13110292e-30 -1.72472609e-30 -4.79090580e-32] [-1.73071472e-30 -1.07795380e-31 4.79090580e-32] [ 4.07226993e-31 6.10840489e-31 -4.79090580e-32] [-2.94640707e-30 1.68280566e-30 4.79090580e-32] [-4.94062160e-32 3.01827065e-30 -3.11408877e-30] [-1.87144758e-32 -2.32358931e-30 -1.47320353e-30] [ 9.17009313e-33 9.52192527e-31 1.68879429e-30] [ 4.90319265e-32 -3.23086710e-30 2.27568025e-30] [ 1.52566143e-10 1.52566143e-10 1.52566143e-10] [-1.52566143e-10 -1.52566143e-10 1.52566143e-10] [-1.52566143e-10 1.52566143e-10 -1.52566143e-10] [ 1.52566143e-10 -1.52566143e-10 -1.52566143e-10] [ 1.52566143e-10 1.52566143e-10 -1.52566143e-10] [-1.52566143e-10 -1.52566143e-10 -1.52566143e-10] [ 1.52566143e-10 -1.52566143e-10 1.52566143e-10] [-1.52566143e-10 1.52566143e-10 1.52566143e-10] [ 1.52566143e-10 1.52566143e-10 1.52566143e-10] [-1.52566143e-10 -1.52566143e-10 1.52566143e-10] [-1.52566143e-10 1.52566143e-10 -1.52566143e-10] [ 1.52566143e-10 -1.52566143e-10 -1.52566143e-10] [ 1.52566143e-10 1.52566143e-10 -1.52566143e-10] [-1.52566143e-10 -1.52566143e-10 -1.52566143e-10] [ 1.52566143e-10 -1.52566143e-10 1.52566143e-10] [-1.52566143e-10 1.52566143e-10 1.52566143e-10] [ 1.52566143e-10 1.52566143e-10 1.52566143e-10] [-1.52566143e-10 -1.52566143e-10 1.52566143e-10] [-1.52566143e-10 1.52566143e-10 -1.52566143e-10] [ 1.52566143e-10 -1.52566143e-10 -1.52566143e-10] [ 1.52566143e-10 1.52566143e-10 -1.52566143e-10] [-1.52566143e-10 -1.52566143e-10 -1.52566143e-10] [ 1.52566143e-10 -1.52566143e-10 1.52566143e-10] [-1.52566143e-10 1.52566143e-10 1.52566143e-10] [ 1.52566143e-10 1.52566143e-10 1.52566143e-10] [-1.52566143e-10 -1.52566143e-10 1.52566143e-10] [-1.52566143e-10 1.52566143e-10 -1.52566143e-10] [ 1.52566143e-10 -1.52566143e-10 -1.52566143e-10] [ 1.52566143e-10 1.52566143e-10 -1.52566143e-10] [-1.52566143e-10 -1.52566143e-10 -1.52566143e-10] [ 1.52566143e-10 -1.52566143e-10 1.52566143e-10] [-1.52566143e-10 1.52566143e-10 1.52566143e-10] [ 1.28908896e-10 1.28908896e-10 1.28908896e-10] [-1.28908896e-10 -1.28908896e-10 1.28908896e-10] [-1.28908896e-10 1.28908896e-10 -1.28908896e-10] [ 1.28908896e-10 -1.28908896e-10 -1.28908896e-10] [ 1.28908896e-10 1.28908896e-10 -1.28908896e-10] [-1.28908896e-10 -1.28908896e-10 -1.28908896e-10] [ 1.28908896e-10 -1.28908896e-10 1.28908896e-10] [-1.28908896e-10 1.28908896e-10 1.28908896e-10] [ 1.28908896e-10 1.28908896e-10 1.28908896e-10] [-1.28908896e-10 -1.28908896e-10 1.28908896e-10] [-1.28908896e-10 1.28908896e-10 -1.28908896e-10] [ 1.28908896e-10 -1.28908896e-10 -1.28908896e-10] [ 1.28908896e-10 1.28908896e-10 -1.28908896e-10] [-1.28908896e-10 -1.28908896e-10 -1.28908896e-10] [ 1.28908896e-10 -1.28908896e-10 1.28908896e-10] [-1.28908896e-10 1.28908896e-10 1.28908896e-10] [ 1.28908896e-10 1.28908896e-10 1.28908896e-10] [-1.28908896e-10 -1.28908896e-10 1.28908896e-10] [-1.28908896e-10 1.28908896e-10 -1.28908896e-10] [ 1.28908896e-10 -1.28908896e-10 -1.28908896e-10] [ 1.28908896e-10 1.28908896e-10 -1.28908896e-10] [-1.28908896e-10 -1.28908896e-10 -1.28908896e-10] [ 1.28908896e-10 -1.28908896e-10 1.28908896e-10] [-1.28908896e-10 1.28908896e-10 1.28908896e-10] [ 1.28908896e-10 1.28908896e-10 1.28908896e-10] [-1.28908896e-10 -1.28908896e-10 1.28908896e-10] [-1.28908896e-10 1.28908896e-10 -1.28908896e-10] [ 1.28908896e-10 -1.28908896e-10 -1.28908896e-10] [ 1.28908896e-10 1.28908896e-10 -1.28908896e-10] [-1.28908896e-10 -1.28908896e-10 -1.28908896e-10] [ 1.28908896e-10 -1.28908896e-10 1.28908896e-10] [-1.28908896e-10 1.28908896e-10 1.28908896e-10] [-1.10648304e-09 -7.48579031e-32 2.29217476e-42] [ 1.10648304e-09 2.69488451e-32 -5.98863225e-33] [-2.99431612e-32 -1.10648304e-09 7.80135597e-29] [ 5.98863225e-33 1.10648304e-09 -7.80165541e-29] [-5.38976902e-32 7.80509887e-29 -1.10648304e-09] [ 2.99431612e-32 -7.80584745e-29 1.10648304e-09] [-1.10648304e-09 -4.79090580e-32 1.19772645e-32] [ 1.10648304e-09 4.79090580e-32 -2.99431612e-32] [-5.98863225e-33 -1.10648304e-09 7.79985882e-29] [ 5.98863225e-33 1.10648304e-09 -7.80345200e-29] [-5.38976902e-32 7.80464972e-29 -1.10648304e-09] [ 1.43220620e-42 -7.80464972e-29 1.10648304e-09] [-1.10648304e-09 -6.28806386e-32 2.29217476e-42] [ 1.10648304e-09 3.59317935e-32 -2.29217475e-42] [-1.79658967e-32 -1.10648304e-09 7.79985882e-29] [-4.08145326e-43 1.10648304e-09 -7.80165541e-29] [-8.38408515e-32 7.80599716e-29 -1.10648304e-09] [ 2.99431612e-32 -7.80405086e-29 1.10648304e-09] [-1.10648304e-09 -4.79090580e-32 1.79658967e-32] [ 1.10648304e-09 4.79090580e-32 -2.39545290e-32] [ 4.08145326e-43 -1.10648304e-09 7.80225427e-29] [ 5.98863225e-33 1.10648304e-09 -7.80285313e-29] [-6.58749547e-32 7.80345200e-29 -1.10648304e-09] [ 1.19772645e-32 -7.80464972e-29 1.10648304e-09]] stress = [-9.45603904e-11 -9.45603904e-11 -9.45603904e-11 1.25317883e-26 -1.51088829e-35 1.21716277e-51] energy per atom = -5.178994645827068 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0