element(s): ['Ni', 'Zr'] AFLOW prototype label: AB2_tI12_140_a_h Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4903', '0.80911514', '0.83663524'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Zr'] representative atom coordinates = [[0. 0. 0.25 ] [0.83663524 0.33663524 0. ]] spacegroup = 140 cell = [[6.4903, 0, 0], [0, 6.4903, 0], [0, 0, 5.2514]] ========================================= Step Time Energy fmax BFGS: 0 21:37:21 -224.724123 55.213599 BFGS: 1 21:37:21 -232.259304 50.942550 BFGS: 2 21:37:21 -237.342834 43.356902 BFGS: 3 21:37:21 -242.858974 39.313681 BFGS: 4 21:37:21 -247.438391 35.283767 BFGS: 5 21:37:21 -251.416532 31.660941 BFGS: 6 21:37:21 -254.874967 28.298756 BFGS: 7 21:37:21 -257.888144 25.206000 BFGS: 8 21:37:21 -260.498962 22.334394 BFGS: 9 21:37:21 -262.759776 19.672948 BFGS: 10 21:37:21 -264.699466 17.208255 BFGS: 11 21:37:21 -266.350466 14.925137 BFGS: 12 21:37:21 -267.742945 12.855776 BFGS: 13 21:37:21 -268.897477 10.904316 BFGS: 14 21:37:21 -269.847796 9.088617 BFGS: 15 21:37:21 -270.609355 7.410206 BFGS: 16 21:37:21 -271.201952 5.860510 BFGS: 17 21:37:21 -271.644221 4.432727 BFGS: 18 21:37:21 -271.953903 3.122052 BFGS: 19 21:37:22 -272.148310 1.926837 BFGS: 20 21:37:22 -272.245642 0.858799 BFGS: 21 21:37:22 -272.267999 0.263565 BFGS: 22 21:37:22 -272.270337 0.297455 BFGS: 23 21:37:22 -272.275761 0.216632 BFGS: 24 21:37:22 -272.277097 0.085048 BFGS: 25 21:37:22 -272.277319 0.028699 BFGS: 26 21:37:22 -272.277334 0.012291 BFGS: 27 21:37:22 -272.277336 0.004543 BFGS: 28 21:37:22 -272.277336 0.000926 BFGS: 29 21:37:22 -272.277336 0.000073 BFGS: 30 21:37:22 -272.277336 0.000009 BFGS: 31 21:37:22 -272.277336 0.000000 BFGS: 32 21:37:22 -272.277336 0.000000 Minimization converged after 32 steps. Maximum force component: 4.1017019277058693e-10 eV/Angstrom Maximum stress component: 2.448722765792173e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[7.57582599e-34 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [8.32368993e-01 3.32368993e-01 1.48074364e-33] [1.67631007e-01 6.67631007e-01 2.15380892e-33] [6.67631007e-01 8.32368993e-01 0.00000000e+00] [3.32368993e-01 1.67631007e-01 0.00000000e+00] [1.67631007e-01 3.32368993e-01 5.00000000e-01] [8.32368993e-01 6.67631007e-01 5.00000000e-01] [3.32368993e-01 8.32368993e-01 5.00000000e-01] [6.67631007e-01 1.67631007e-01 5.00000000e-01]] cellpar = Cell([[6.777074130518712, -5.322241904377414e-35, 3.726820572092175e-32], [-4.815948982522085e-35, 6.777074130518711, 1.1212967022406372e-17], [-3.8330426569793893e-32, 9.313021471313946e-18, 5.722862182241838]]) forces = [[-1.37036850e-62 3.34135552e-31 2.04565195e-30] [-1.13390156e-62 2.75500446e-48 1.69295334e-30] [ 3.34135552e-31 6.68271104e-31 -1.69295334e-30] [-7.91368799e-63 1.92276353e-48 1.18154035e-30] [-4.10170193e-10 -4.10170193e-10 -6.78926771e-28] [ 4.10170193e-10 4.10170193e-10 6.78644612e-28] [ 4.10170193e-10 -4.10170193e-10 -6.78644612e-28] [-4.10170193e-10 4.10170193e-10 6.79067851e-28] [ 4.10170193e-10 -4.10170193e-10 -6.78644612e-28] [-4.10170193e-10 4.10170193e-10 6.78644612e-28] [-4.10170193e-10 -4.10170193e-10 -6.78926771e-28] [ 4.10170193e-10 4.10170193e-10 6.78644612e-28]] stress = [ 1.75122309e-10 1.75122309e-10 2.44872277e-10 -3.07677952e-26 3.39737350e-45 -1.13651027e-62] energy per atom = -22.68977801775264 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0