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 12:56:20      -46.632131         1.313371
BFGS:    1 12:56:21      -46.704494         1.257708
BFGS:    2 12:56:21      -46.881833         1.105987
BFGS:    3 12:56:21      -47.036026         0.949036
BFGS:    4 12:56:21      -47.166325         0.787646
BFGS:    5 12:56:21      -47.272192         0.628306
BFGS:    6 12:56:21      -47.356827         0.498816
BFGS:    7 12:56:21      -47.421447         0.361484
BFGS:    8 12:56:21      -47.464861         0.215940
BFGS:    9 12:56:21      -47.485812         0.062052
BFGS:   10 12:56:21      -47.487634         0.001938
BFGS:   11 12:56:21      -47.487636         0.000015
BFGS:   12 12:56:21      -47.487636         0.000000
BFGS:   13 12:56:21      -47.487636         0.000000
Minimization converged after 13 steps.
Maximum force component: 1.690025334894394e-30 eV/Angstrom
Maximum stress component: 2.3562747509370455e-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, 3.560729961829422e-33, 1.1571552130459086e-32], [-1.1291125296293371e-32, 6.232324742341215, -2.3709760051966358e-17], [-3.337734879421621e-33, -2.3709760051966355e-17, 6.232324742341215]])
forces =  [[ 6.40161112e-33 -2.43537797e-50  6.40161112e-33]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.15978220e-65  6.40161112e-33 -2.43537797e-50]
 [ 6.40161112e-33  3.65744878e-66  1.18858660e-65]
 [-1.33120203e-65  6.40161112e-33  3.20080556e-33]
 [ 6.40161112e-33  3.20080556e-33 -1.21768898e-50]
 [ 6.40161112e-33  3.20080556e-33 -1.21768898e-50]
 [ 3.20080556e-33  6.40161112e-33  3.20080556e-33]
 [ 3.32883778e-31 -7.68193334e-31 -1.10107711e-30]
 [-9.52239654e-31  2.56064445e-31 -3.80895861e-31]
 [ 4.59315598e-31 -1.28032222e-31  9.73044890e-31]
 [-5.37735334e-31  2.56064445e-31  1.69002533e-30]]
stress =  [-2.35627475e-15 -2.35627475e-15 -2.35627475e-15  1.22600189e-31
  2.11557804e-34 -8.95600678e-51]
energy per atom =  -3.957302974240937
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0