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 09:22:52      -16.124844         0.361852
BFGS:    1 09:22:52      -16.130024         0.306386
BFGS:    2 09:22:52      -16.143742         0.019276
BFGS:    3 09:22:52      -16.143801         0.001158
BFGS:    4 09:22:52      -16.143801         0.000003
BFGS:    5 09:22:52      -16.143801         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.3085326518561057e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Ti']
basis =  [[0.000000e+00 5.000000e-01 5.000000e-01]
 [5.000000e-01 1.106213e-16 5.000000e-01]
 [5.000000e-01 5.000000e-01 1.106213e-16]
 [0.000000e+00 1.106213e-16 1.106213e-16]]
cellpar =  Cell([[4.050393104076106, -4.6893277186686407e-33, -1.1840812082055727e-33], [-3.097000588966893e-33, 4.050393104076106, -1.0607459858715451e-20], [6.871803006807274e-34, -1.0607459858715639e-20, 4.050393104076106]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.30853265e-10 -2.30853265e-10 -2.30853265e-10  1.20603708e-27
  2.50440669e-34  1.89186249e-51]
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