element(s): ['Al', 'Ni'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6016'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.6016, 0, 0], [0, 5.6016, 0], [0, 0, 5.6016]] ========================================= Step Time Energy fmax BFGS: 0 16:59:13 -59.670999 1.841735 BFGS: 1 16:59:13 -59.813960 1.780783 BFGS: 2 16:59:14 -60.072413 1.667243 BFGS: 3 16:59:14 -60.314118 1.555927 BFGS: 4 16:59:14 -60.539322 1.447234 BFGS: 5 16:59:15 -60.748417 1.341117 BFGS: 6 16:59:15 -60.941784 1.237528 BFGS: 7 16:59:15 -61.119799 1.136418 BFGS: 8 16:59:15 -61.282831 1.037741 BFGS: 9 16:59:16 -61.431240 0.941449 BFGS: 10 16:59:16 -61.565382 0.847497 BFGS: 11 16:59:16 -61.685604 0.755837 BFGS: 12 16:59:17 -61.792246 0.666422 BFGS: 13 16:59:17 -61.885641 0.579204 BFGS: 14 16:59:17 -61.966114 0.494132 BFGS: 15 16:59:17 -62.033985 0.411155 BFGS: 16 16:59:18 -62.089563 0.330215 BFGS: 17 16:59:18 -62.133149 0.251253 BFGS: 18 16:59:19 -62.165034 0.174198 BFGS: 19 16:59:19 -62.185499 0.098971 BFGS: 20 16:59:19 -62.194812 0.025477 BFGS: 21 16:59:19 -62.195483 0.000384 BFGS: 22 16:59:20 -62.195484 0.000001 BFGS: 23 16:59:20 -62.195484 0.000000 Minimization converged after 23 steps. Maximum force component: 3.66670426045662e-32 eV/Angstrom Maximum stress component: 6.985132198564409e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] 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] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.30009233e-49] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [3.81530065e-67 6.47418436e-35 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.949567816482868, -3.263637421897849e-32, 2.0838762674721895e-32], [-3.5061389518501623e-32, 5.949567816482868, 5.774989863696886e-18], [4.4681924909093217e-32, 5.7749898636968726e-18, 5.949567816482868]]) 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] [ 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] [-1.83335213e-32 -1.22223475e-32 1.22223475e-32] [-2.06252115e-32 3.05558688e-32 3.05558688e-32] [-1.52779344e-32 -3.66670426e-32 -1.22223475e-32] [-1.22223475e-32 1.83335213e-32 3.05558688e-32] [-6.11117377e-33 1.22223475e-32 1.83335213e-32] [ 2.13891082e-32 3.36114557e-32 -9.16676065e-33] [ 2.75002820e-32 3.51392492e-32 2.13891082e-32] [ 6.11117377e-33 3.05558688e-33 2.44446951e-32]] stress = [-6.98513220e-12 -6.98513220e-12 -6.98513220e-12 -5.78408246e-28 4.64288961e-34 4.45060539e-50] energy per atom = -3.887217720880889 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0