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:
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002
==== 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 21:47:25      -51.146329         1.083859
BFGS:    1 21:47:25      -51.196158         1.061522
BFGS:    2 21:47:25      -51.349850         0.987113
BFGS:    3 21:47:25      -51.492113         0.909124
BFGS:    4 21:47:25      -51.622401         0.827423
BFGS:    5 21:47:25      -51.740147         0.741874
BFGS:    6 21:47:25      -51.844764         0.652336
BFGS:    7 21:47:25      -51.935641         0.558662
BFGS:    8 21:47:25      -52.012148         0.460701
BFGS:    9 21:47:25      -52.073629         0.358295
BFGS:   10 21:47:25      -52.119406         0.251282
BFGS:   11 21:47:25      -52.148775         0.139494
BFGS:   12 21:47:25      -52.161007         0.022756
BFGS:   13 21:47:25      -52.161331         0.000592
BFGS:   14 21:47:25      -52.161332         0.000002
BFGS:   15 21:47:25      -52.161332         0.000000
Minimization converged after 15 steps.
Maximum force component: 1.2145805011025288e-30 eV/Angstrom
Maximum stress component: 1.2419531050255969e-11 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([[6.158654804992497, -5.624301608405975e-33, -4.7452086174384686e-33], [-3.7725596654649686e-33, 6.158654804992497, 3.5751491849480644e-17], [5.918659816958937e-33, 3.575149184948064e-17, 6.158654804992497]])
forces =  [[ 6.32594011e-33  6.32594011e-33  6.32594011e-33]
 [ 6.32594011e-33  6.32594011e-33  7.80858232e-33]
 [ 6.32594011e-33  6.32594011e-33  7.11668262e-33]
 [ 6.32594011e-33  7.11668262e-33  6.32594011e-33]
 [ 1.36787090e-65  8.26258425e-50  1.42333652e-32]
 [ 6.07942623e-66  3.67225966e-50  6.32594011e-33]
 [ 1.11900944e-65  1.58148503e-33  1.26518802e-32]
 [ 1.58148503e-33  3.67225966e-50  6.32594011e-33]
 [-3.28948886e-31 -1.21458050e-30  7.87579544e-31]
 [-6.32594011e-33  8.57164885e-31  1.26518802e-31]
 [-9.17261316e-32 -8.35024095e-31 -8.85631615e-31]
 [-1.89778203e-31  1.05840885e-30 -3.79556407e-31]]
stress =  [ 1.24195311e-11  1.24195311e-11  1.24195311e-11 -1.61323130e-28
  9.53938452e-60 -1.44108914e-61]
energy per atom =  -4.34677763768578
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0