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:
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002
==== 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 15:28:09      -32.126623         0.690067
BFGS:    1 15:28:09      -32.143388         0.686795
BFGS:    2 15:28:09      -32.219928         0.665537
BFGS:    3 15:28:09      -32.284715         0.638941
BFGS:    4 15:28:09      -32.339129         0.607195
BFGS:    5 15:28:09      -32.384321         0.570450
BFGS:    6 15:28:09      -32.421266         0.528814
BFGS:    7 15:28:09      -32.450802         0.482326
BFGS:    8 15:28:09      -32.473672         0.430917
BFGS:    9 15:28:09      -32.490559         0.374329
BFGS:   10 15:28:09      -32.502130         0.311928
BFGS:   11 15:28:09      -32.509125         0.242173
BFGS:   12 15:28:09      -32.512583         0.163876
BFGS:   13 15:28:09      -32.514266         0.141335
BFGS:   14 15:28:09      -32.518421         0.074938
BFGS:   15 15:28:09      -32.520094         0.021396
BFGS:   16 15:28:09      -32.520482         0.008261
BFGS:   17 15:28:09      -32.520497         0.001120
BFGS:   18 15:28:09      -32.520497         0.000035
BFGS:   19 15:28:09      -32.520497         0.000001
BFGS:   20 15:28:09      -32.520497         0.000000
Minimization converged after 20 steps.
Maximum force component: 6.705083319223962e-31 eV/Angstrom
Maximum stress component: 5.370424917862598e-10 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 6.86898447e-33 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 2.06069534e-32 7.50000000e-01]
 [6.77875975e-49 1.37379689e-32 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.037480549923993, 1.328178988326637e-36, -2.8831435332947094e-32], [1.1730763937528261e-36, 4.037480549923993, -1.1975189296814801e-17], [3.4355309581411295e-32, -2.2784842258030566e-17, 8.049660821877653]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 8.46930999e-64  2.48828950e-32  1.98439460e-31]
 [ 2.32902229e-63 -6.22072375e-32  5.45708515e-31]
 [ 2.86165975e-63 -5.59865138e-32  6.70508332e-31]
 [-2.27608956e-63  6.22072375e-32 -5.33306049e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 2.41356962e-11  2.41356962e-11  5.37042492e-10  5.96236936e-26
 -2.37034896e-35 -2.63161599e-51]
energy per atom =  -4.065062109231518
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0