element(s):
['Al', 'Ti']
AFLOW prototype label:
AB2_cF12_216_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:
['6.4686']
model name:
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.5  0.5  0.5 ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.4686, 0, 0], [0, 6.4686, 0], [0, 0, 6.4686]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:42:19      -46.632131        1.3134
BFGS:    1 09:42:19      -46.704494        1.2577
BFGS:    2 09:42:19      -46.881833        1.1060
BFGS:    3 09:42:19      -47.036026        0.9490
BFGS:    4 09:42:19      -47.166325        0.7876
BFGS:    5 09:42:19      -47.272192        0.6283
BFGS:    6 09:42:19      -47.356827        0.4988
BFGS:    7 09:42:19      -47.421447        0.3615
BFGS:    8 09:42:19      -47.464861        0.2159
BFGS:    9 09:42:19      -47.485812        0.0621
BFGS:   10 09:42:19      -47.487634        0.0019
BFGS:   11 09:42:19      -47.487636        0.0000
BFGS:   12 09:42:19      -47.487636        0.0000
BFGS:   13 09:42:19      -47.487636        0.0000
Minimization converged after 13 steps.
Maximum force component: 9.218320008514875e-31 eV/Angstrom
Maximum stress component: 2.403513374049973e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.   0.   0.  ]
 [0.   0.5  0.5 ]
 [0.5  0.   0.5 ]
 [0.5  0.5  0.  ]
 [0.5  0.5  0.5 ]
 [0.5  0.   0.  ]
 [0.   0.5  0.  ]
 [0.   0.   0.5 ]
 [0.25 0.25 0.25]
 [0.75 0.75 0.25]
 [0.75 0.25 0.75]
 [0.25 0.75 0.75]]
cellpar =  Cell([[6.232324742341215, -3.4328278465779045e-33, -1.7024546865643772e-32], [6.628163908275218e-33, 6.232324742341215, -2.5013808825712556e-17], [-2.848336857945363e-32, -2.5013808825712543e-17, 6.232324742341215]])
forces =  [[-1.28032222e-32 -1.28032222e-32 -1.12028195e-32]
 [ 1.28032222e-32  1.28032222e-32  1.92048334e-32]
 [ 1.28032222e-32  1.44036250e-32 -1.28032222e-32]
 [-1.12028195e-32 -1.28032222e-32  2.24056389e-32]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.00100695e-34 -4.00100695e-34 -4.00100695e-34]
 [ 3.65713150e-66  3.21165623e-51 -8.00201390e-34]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.86522445e-31  2.04851556e-31  4.94524459e-31]
 [-2.56064445e-32 -4.57715195e-31  5.60140973e-31]
 [-3.60090625e-31  1.53638667e-31 -5.37735334e-31]
 [-2.56064445e-32 -2.62466056e-31 -9.21832001e-31]]
stress =  [-2.40351337e-15 -2.40351337e-15 -2.40351337e-15 -5.33796904e-31
 -9.76859864e-63  6.35050163e-64]
energy per atom =  -3.957302974240939
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0