element(s):
['Al', 'Ti']
AFLOW prototype label:
A3B_cP4_221_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0145']
model name:
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.  0.5 0.5]
 [0.  0.  0. ]]
spacegroup =  221
cell =  [[4.0145, 0, 0], [0, 4.0145, 0], [0, 0, 4.0145]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:59:42      -16.124844         0.361852
BFGS:    1 11:59:42      -16.130024         0.306386
BFGS:    2 11:59:42      -16.143742         0.019276
BFGS:    3 11:59:42      -16.143801         0.001158
BFGS:    4 11:59:42      -16.143801         0.000003
BFGS:    5 11:59:42      -16.143801         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.308528357957074e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Ti']
basis =  [[0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.10621300e-16 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.10621300e-16]
 [4.68871416e-66 1.10621300e-16 1.10621300e-16]]
cellpar =  Cell([[4.0503931040761065, 1.5264330114144096e-33, 2.0933058705845613e-33], [1.2796873907376342e-33, 4.0503931040761065, -7.978202045167257e-21], [-2.13798137695148e-33, -7.978202045163256e-21, 4.0503931040761065]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.30852836e-10 -2.30852836e-10 -2.30852836e-10 -3.75155169e-28
 -2.50440669e-34 -3.84571933e-52]
energy per atom =  -3.9900248911779705
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0