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_KimKimJung_2017_NiAlTi__MO_478967255435_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 20:05:04      -48.963832         1.403626
BFGS:    1 20:05:04      -49.047003         1.361408
BFGS:    2 20:05:04      -49.243093         1.252184
BFGS:    3 20:05:04      -49.422367         1.137141
BFGS:    4 20:05:04      -49.583933         1.016041
BFGS:    5 20:05:04      -49.726864         0.888639
BFGS:    6 20:05:04      -49.850197         0.754682
BFGS:    7 20:05:04      -49.952928         0.613905
BFGS:    8 20:05:04      -50.034013         0.466034
BFGS:    9 20:05:04      -50.092369         0.310787
BFGS:   10 20:05:04      -50.126866         0.147868
BFGS:   11 20:05:04      -50.136538         0.006897
BFGS:   12 20:05:04      -50.136558         0.000143
BFGS:   13 20:05:04      -50.136558         0.000000
BFGS:   14 20:05:04      -50.136558         0.000000
Minimization converged after 14 steps.
Maximum force component: 1.1956819336540315e-30 eV/Angstrom
Maximum stress component: 1.2707092350030806e-13 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([[6.191824017206126, 1.701815809392086e-33, -9.975557230800036e-36], [1.0094821742665391e-33, 6.191824017206126, 4.849357146798331e-18], [7.539740286449283e-36, 4.849357146798328e-18, 6.191824017206126]])
forces =  [[ 2.54400411e-32 -1.90800309e-32  1.90800309e-32]
 [-2.54400411e-32 -2.54400411e-32 -2.54400411e-32]
 [-1.90800309e-32 -1.27200206e-32  2.54400411e-32]
 [-1.27200206e-32 -2.54400411e-32 -1.27200206e-32]
 [ 2.54400411e-32 -9.96215695e-51 -1.27200206e-32]
 [ 1.90800309e-32  1.90800309e-32 -6.36001029e-33]
 [ 2.54400411e-32 -6.36001029e-33 -4.98107847e-51]
 [ 1.90800309e-32 -1.49432354e-50 -1.90800309e-32]
 [-7.63201234e-32  2.79840453e-31 -1.04940170e-30]
 [ 2.40885390e-31 -6.36001029e-31 -1.15752187e-30]
 [-3.27540530e-31  4.32480699e-31  1.19568193e-30]
 [-2.03520329e-31 -6.48721049e-31  7.37761193e-31]]
stress =  [-1.27070924e-13 -1.27070924e-13 -1.27070924e-13 -4.56453996e-33
  2.04758962e-65 -3.68942637e-64]
energy per atom =  -4.178046518266741
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0