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 21:08:17      -32.126623         0.690067
BFGS:    1 21:08:17      -32.143388         0.686795
BFGS:    2 21:08:17      -32.219928         0.665537
BFGS:    3 21:08:17      -32.284715         0.638941
BFGS:    4 21:08:17      -32.339129         0.607195
BFGS:    5 21:08:17      -32.384321         0.570450
BFGS:    6 21:08:17      -32.421266         0.528814
BFGS:    7 21:08:18      -32.450802         0.482326
BFGS:    8 21:08:18      -32.473672         0.430917
BFGS:    9 21:08:18      -32.490559         0.374329
BFGS:   10 21:08:18      -32.502130         0.311928
BFGS:   11 21:08:18      -32.509125         0.242173
BFGS:   12 21:08:18      -32.512583         0.163876
BFGS:   13 21:08:18      -32.514266         0.141335
BFGS:   14 21:08:18      -32.518421         0.074938
BFGS:   15 21:08:19      -32.520094         0.021396
BFGS:   16 21:08:19      -32.520482         0.008261
BFGS:   17 21:08:19      -32.520497         0.001120
BFGS:   18 21:08:19      -32.520497         0.000035
BFGS:   19 21:08:19      -32.520497         0.000001
BFGS:   20 21:08:19      -32.520497         0.000000
Minimization converged after 20 steps.
Maximum force component: 1.71154034321925e-30 eV/Angstrom
Maximum stress component: 5.370426586756664e-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 7.63220497e-33 2.50000000e-01]
 [4.44064260e-34 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 4.27403478e-32 7.50000000e-01]
 [4.23672484e-49 1.52644099e-32 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.82809659e-34]]
cellpar =  Cell([[4.037480549923993, -9.626953104019675e-37, 1.947190775616404e-32], [-3.039688601542539e-36, 4.037480549923992, -5.379745788061987e-17], [3.391241407849403e-33, -1.1159432115602213e-16, 8.049660821877655]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.34420954e-64 -2.48828950e-32  7.93757840e-31]
 [ 8.36005552e-65 -2.75101241e-48  1.98439460e-31]
 [ 7.21036055e-64  2.48828950e-32  1.71154034e-30]
 [ 1.24414475e-32 -1.96009634e-47  1.41388115e-30]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 2.41357069e-11  2.41357069e-11  5.37042659e-10 -5.52180543e-26
  1.89627990e-34 -2.09210109e-50]
energy per atom =  -4.065062109231519
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0