element(s):
['Al', 'Ti']
AFLOW prototype label:
A3B_tI8_139_ad_b
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8731', '2.2419509']
model name:
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.5  0.25]
 [0.   0.   0.5 ]]
spacegroup =  139
cell =  [[3.8731, 0, 0], [0, 3.8731, 0], [0, 0, 8.6833]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:55:31      -31.860523         0.825107
BFGS:    1 16:55:31      -31.879874         0.774628
BFGS:    2 16:55:31      -31.950225         0.570533
BFGS:    3 16:55:31      -32.002794         0.381440
BFGS:    4 16:55:31      -32.039602         0.430885
BFGS:    5 16:55:31      -32.063007         0.488022
BFGS:    6 16:55:31      -32.076384         0.530532
BFGS:    7 16:55:31      -32.084013         0.537722
BFGS:    8 16:55:31      -32.097129         0.518113
BFGS:    9 16:55:31      -32.110936         0.477988
BFGS:   10 16:55:31      -32.125367         0.423406
BFGS:   11 16:55:31      -32.139679         0.356603
BFGS:   12 16:55:31      -32.152920         0.278148
BFGS:   13 16:55:31      -32.163984         0.187370
BFGS:   14 16:55:31      -32.171510         0.081414
BFGS:   15 16:55:31      -32.173585         0.013328
BFGS:   16 16:55:31      -32.173689         0.006914
BFGS:   17 16:55:31      -32.173739         0.000086
BFGS:   18 16:55:31      -32.173739         0.000001
BFGS:   19 16:55:31      -32.173739         0.000000
Minimization converged after 19 steps.
Maximum force component: 3.51898202761537e-31 eV/Angstrom
Maximum stress component: 8.429450932538201e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 4.56606376e-33 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 1.52202125e-32 7.50000000e-01]
 [0.00000000e+00 9.13212751e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.049204840806659, 6.886565931103844e-37, 7.196290676212453e-32], [-5.522820647486142e-37, 4.049204840806659, 4.8988668415894124e-17], [2.1340738355104673e-32, 1.0190367443823326e-16, 8.138797027718399]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.24775758e-32 -5.80012311e-33 -2.00636837e-31]
 [-3.94570960e-64  2.63686269e-32 -1.50477628e-31]
 [ 9.22708018e-64  3.08040152e-32  3.51898203e-31]
 [-9.20655287e-64 -1.38910511e-32 -3.51114465e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-6.49097027e-11 -6.49097027e-11 -8.42945093e-11  7.77456372e-26
  9.35040667e-35 -9.41541246e-50]
energy per atom =  -3.975792047909086
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0