element(s): ['Ni', 'Zr'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9594'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Zr'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.9594, 0, 0], [0, 6.9594, 0], [0, 0, 6.9594]] ========================================= Step Time Energy fmax BFGS: 0 15:53:39 -438.705225 27.726643 BFGS: 1 15:53:39 -442.713928 25.735482 BFGS: 2 15:53:39 -446.430202 23.843165 BFGS: 3 15:53:39 -449.867502 21.999376 BFGS: 4 15:53:39 -453.033517 20.225638 BFGS: 5 15:53:39 -455.938574 18.519525 BFGS: 6 15:53:39 -458.592639 16.878697 BFGS: 7 15:53:39 -461.005335 15.300896 BFGS: 8 15:53:39 -463.185950 13.783939 BFGS: 9 15:53:39 -465.143453 12.325721 BFGS: 10 15:53:40 -466.886501 10.924209 BFGS: 11 15:53:40 -468.423453 9.577440 BFGS: 12 15:53:40 -469.762376 8.283520 BFGS: 13 15:53:40 -470.911059 7.040617 BFGS: 14 15:53:40 -471.877023 5.846965 BFGS: 15 15:53:40 -472.667526 4.700857 BFGS: 16 15:53:40 -473.289575 3.600647 BFGS: 17 15:53:40 -473.750317 2.552383 BFGS: 18 15:53:40 -474.058079 1.570270 BFGS: 19 15:53:40 -474.222998 0.654370 BFGS: 20 15:53:40 -474.257002 0.016430 BFGS: 21 15:53:41 -474.257024 0.000239 BFGS: 22 15:53:41 -474.257024 0.000000 BFGS: 23 15:53:41 -474.257024 0.000000 Minimization converged after 23 steps. Maximum force component: 4.375760871991285e-30 eV/Angstrom Maximum stress component: 3.367366214239206e-14 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', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.29107717e-34 4.84106670e-33] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 1.30256536e-33] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[7.244977496600756, 2.93344904132385e-33, 3.2491380766759044e-33], [-4.947629041495356e-34, 7.244977496600756, 1.7763302215509642e-18], [-3.2517665979271e-33, 1.7763302215509673e-18, 7.244977496600756]]) forces = [[-1.30975155e-30 -3.57204969e-31 4.76273292e-31] [-1.78602485e-31 -3.09577640e-30 -1.44370342e-30] [ 1.19068323e-30 -9.52546584e-31 2.32183230e-30] [ 7.14409938e-31 4.37576087e-30 -4.76273292e-31] [ 2.14322981e-30 1.48835404e-31 -1.93486025e-31] [ 1.74137422e-30 -8.93012423e-31 3.34879659e-31] [-4.76273292e-31 -1.19068323e-31 1.22045031e-30] [-1.45858696e-30 -5.35807454e-31 4.01855590e-31] [-8.93012423e-31 -2.08369565e-31 -2.38136646e-31] [ 2.20276398e-30 -3.57204969e-31 1.29486801e-30] [-1.73393245e-30 2.02416149e-30 -1.07161491e-30] [ 2.27718168e-30 -7.14409938e-31 1.90509317e-30] [-1.66695652e-30 -9.52546584e-31 3.27437888e-31] [-3.27437888e-31 -4.13762423e-30 6.54875777e-31] [ 1.78602485e-31 -3.57204969e-31 5.95341615e-31] [-5.95341615e-31 -3.86972050e-31 1.19068323e-31] [-8.33478261e-31 -4.76273292e-31 -4.83715062e-31] [-4.76273292e-31 4.46506211e-31 2.38136646e-31] [ 3.57204969e-31 1.78602485e-31 -5.58132764e-31] [-4.76273292e-31 -3.57204969e-31 8.33478261e-31] [-4.76273292e-31 7.73944100e-31 -1.83303009e-30] [-3.88832492e-31 -9.52546584e-31 1.19068323e-30] [-3.86972050e-31 5.95341615e-31 -1.19068323e-31] [-6.54875777e-31 1.16091615e-30 -1.78602485e-30]] stress = [3.36736621e-14 3.36736621e-14 3.36736621e-14 1.25920604e-32 6.26202951e-34 3.17908743e-52] energy per atom = -19.760709328020052 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0