element(s): ['Ni', 'Ti'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0244', '3.1394987', '1.3058127', '0.91444432', '0.64244755'] model name: MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ti'] representative atom coordinates = [[0. 0.91444432 0.25 ] [0. 0.64244755 0.25 ]] spacegroup = 63 cell = [[3.0244, 0, 0], [0, 9.4951, 0], [0, 0, 3.9493]] ========================================= Step Time Energy fmax BFGS: 0 10:59:04 -39.306844 0.860976 BFGS: 1 10:59:04 -39.333893 0.819137 BFGS: 2 10:59:04 -39.426674 0.692540 BFGS: 3 10:59:04 -39.492735 0.564299 BFGS: 4 10:59:04 -39.535738 0.437550 BFGS: 5 10:59:04 -39.561473 0.378429 BFGS: 6 10:59:04 -39.578572 0.471669 BFGS: 7 10:59:04 -39.595243 0.522120 BFGS: 8 10:59:04 -39.617952 0.531367 BFGS: 9 10:59:04 -39.639080 0.475993 BFGS: 10 10:59:04 -39.656811 0.387150 BFGS: 11 10:59:04 -39.676145 0.287920 BFGS: 12 10:59:04 -39.694368 0.294097 BFGS: 13 10:59:04 -39.711301 0.266719 BFGS: 14 10:59:04 -39.725256 0.196418 BFGS: 15 10:59:04 -39.732077 0.085827 BFGS: 16 10:59:05 -39.733472 0.090182 BFGS: 17 10:59:05 -39.735445 0.088683 BFGS: 18 10:59:05 -39.736695 0.090581 BFGS: 19 10:59:05 -39.738631 0.068139 BFGS: 20 10:59:05 -39.739323 0.038289 BFGS: 21 10:59:05 -39.739455 0.022174 BFGS: 22 10:59:05 -39.739481 0.021209 BFGS: 23 10:59:05 -39.739520 0.020246 BFGS: 24 10:59:05 -39.739591 0.016309 BFGS: 25 10:59:05 -39.739681 0.009205 BFGS: 26 10:59:05 -39.739736 0.004051 BFGS: 27 10:59:05 -39.739748 0.001373 BFGS: 28 10:59:05 -39.739749 0.000181 BFGS: 29 10:59:05 -39.739749 0.000011 BFGS: 30 10:59:05 -39.739749 0.000001 BFGS: 31 10:59:05 -39.739749 0.000000 BFGS: 32 10:59:05 -39.739749 0.000000 Minimization converged after 32 steps. Maximum force component: 1.0036088914241148e-08 eV/Angstrom Maximum stress component: 2.205887661980021e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.54902669e-52 9.17490500e-01 2.50000000e-01] [0.00000000e+00 8.25094996e-02 7.50000000e-01] [5.00000000e-01 4.17490500e-01 2.50000000e-01] [5.00000000e-01 5.82509500e-01 7.50000000e-01] [0.00000000e+00 6.47471630e-01 2.50000000e-01] [2.46670143e-37 3.52528370e-01 7.50000000e-01] [5.00000000e-01 1.47471630e-01 2.50000000e-01] [5.00000000e-01 8.52528370e-01 7.50000000e-01]] cellpar = Cell([[2.798991767755116, -2.955660181107558e-38, 0.0], [1.3151608011967188e-35, 9.170223147061805, 0.0], [0.0, 0.0, 4.144202135490501]]) forces = [[ 4.31252965e-33 -1.00360889e-08 2.04324941e-31] [ 1.43934019e-44 1.00360889e-08 -2.04324941e-31] [-1.43934019e-44 -1.00360889e-08 1.02162470e-31] [ 1.43934019e-44 1.00360889e-08 -1.02162470e-31] [-8.62505930e-33 7.26067021e-09 0.00000000e+00] [ 8.62505930e-33 -7.26067021e-09 0.00000000e+00] [-1.72501186e-32 7.26067021e-09 1.02162470e-31] [ 8.62505930e-33 -7.26067021e-09 -1.02162470e-31]] stress = [5.76742916e-11 1.63774680e-10 2.20588766e-10 0.00000000e+00 0.00000000e+00 2.43845643e-45] energy per atom = -4.967468618130407 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0