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:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== 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 09:42:04      -47.663714        1.8450
BFGS:    1 09:42:05      -47.804925        1.7264
BFGS:    2 09:42:05      -48.046689        1.4958
BFGS:    3 09:42:05      -48.257476        1.3545
BFGS:    4 09:42:05      -48.455085        1.2797
BFGS:    5 09:42:05      -48.641199        1.2012
BFGS:    6 09:42:05      -48.815244        1.1188
BFGS:    7 09:42:05      -48.976626        1.0323
BFGS:    8 09:42:05      -49.124730        0.9417
BFGS:    9 09:42:05      -49.258920        0.8468
BFGS:   10 09:42:05      -49.378538        0.7474
BFGS:   11 09:42:05      -49.482904        0.6434
BFGS:   12 09:42:05      -49.571315        0.5346
BFGS:   13 09:42:05      -49.643043        0.4209
BFGS:   14 09:42:05      -49.697335        0.3021
BFGS:   15 09:42:05      -49.733414        0.1780
BFGS:   16 09:42:05      -49.750475        0.0485
BFGS:   17 09:42:05      -49.751802        0.0014
BFGS:   18 09:42:05      -49.751803        0.0000
BFGS:   19 09:42:05      -49.751803        0.0000
Minimization converged after 19 steps.
Maximum force component: 2.729921856610081e-31 eV/Angstrom
Maximum stress component: 1.289903507134459e-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([[6.040297448915663, -2.7396920115685156e-33, 1.2049171934402437e-32], [1.7168407141340167e-33, 6.040297448915663, 2.2810711431674456e-17], [-1.7908724192614834e-32, 2.2810711431674456e-17, 6.040297448915663]])
forces =  [[ 3.10218393e-33  3.10218393e-33  3.10218393e-33]
 [ 3.10218393e-33  3.10218393e-33 -3.10218393e-33]
 [-3.10218393e-33  3.10218393e-33  3.10218393e-33]
 [ 3.10218393e-33 -3.10218393e-33  3.10218393e-33]
 [ 6.20436786e-33  2.34303105e-50  6.20436786e-33]
 [ 1.55109196e-33  7.75545982e-33  7.36768683e-33]
 [-1.66316977e-65  6.20436786e-33  6.20436786e-33]
 [ 6.20436786e-33  6.20436786e-33  2.34303105e-50]
 [ 7.44524143e-32  2.48174714e-32  4.96349428e-32]
 [-1.48904829e-31  3.41240232e-32 -1.95825360e-31]
 [-1.55109196e-32  1.61313564e-31  2.35765979e-31]
 [ 9.92698857e-32  3.72262071e-32  2.72992186e-31]]
stress =  [ 1.28990351e-10  1.28990351e-10  1.28990351e-10  2.97948330e-26
 -5.63057254e-35  1.93061985e-50]
energy per atom =  -4.145983567166862
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0