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_ZopeMishin_2003_TiAl__MO_117656786760_005
==== 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 13:54:10      -48.467439        1.1280
BFGS:    1 13:54:10      -48.520857        1.0818
BFGS:    2 13:54:10      -48.672105        0.9336
BFGS:    3 13:54:10      -48.800584        0.7784
BFGS:    4 13:54:10      -48.905330        0.6173
BFGS:    5 13:54:10      -48.985490        0.4507
BFGS:    6 13:54:10      -49.040297        0.2793
BFGS:    7 13:54:10      -49.069040        0.1032
BFGS:    8 13:54:10      -49.073500        0.0020
BFGS:    9 13:54:10      -49.073502        0.0000
BFGS:   10 13:54:11      -49.073502        0.0000
Minimization converged after 10 steps.
Maximum force component: 2.1296070971658688e-31 eV/Angstrom
Maximum stress component: 4.096299730573311e-10 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([[6.28270013666353, 5.948527420654911e-33, 8.096424042676666e-34], [3.638716983094988e-33, 6.28270013666353, 7.230160988185146e-18], [1.7092378909509637e-32, 7.23016098818513e-18, 6.28270013666353]])
forces =  [[-3.22667742e-33 -3.22667742e-33 -3.22667742e-33]
 [ 3.22667742e-33 -3.22667742e-33 -3.22667742e-33]
 [ 1.61333871e-33 -1.61333871e-33 -3.22667742e-33]
 [-1.61333871e-33  9.68003226e-33 -4.84001613e-33]
 [-3.22667742e-33 -6.45335484e-33 -6.45335484e-33]
 [-8.06669355e-33 -1.61333871e-33  4.84001613e-33]
 [-4.03334677e-34 -9.68003226e-33 -3.22667742e-33]
 [-3.22667742e-33 -3.22667742e-33  1.61333871e-33]
 [ 1.93600645e-32 -7.09869032e-32 -1.80693936e-31]
 [ 2.74267581e-32  5.16268387e-32 -1.29067097e-31]
 [-6.45335484e-33 -9.03469678e-32  1.35520452e-31]
 [-2.58134194e-32  4.51734839e-32  2.12960710e-31]]
stress =  [-4.09629973e-10 -4.09629973e-10 -4.09629973e-10  5.69431120e-26
 -5.20447043e-35  3.96382413e-51]
energy per atom =  -4.069047277047252
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0