element(s):
['Si', '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:
['6.2564']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si', 'Ti', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.5  0.5  0.5 ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.2564, 0, 0], [0, 6.2564, 0], [0, 0, 6.2564]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:43:44      -59.010178         4.464756
BFGS:    1 12:43:44      -59.663808         4.246901
BFGS:    2 12:43:44      -60.283231         4.008711
BFGS:    3 12:43:45      -60.865422         3.750541
BFGS:    4 12:43:45      -61.407415         3.472800
BFGS:    5 12:43:45      -61.906307         3.175948
BFGS:    6 12:43:45      -62.359269         2.860490
BFGS:    7 12:43:45      -62.763551         2.526978
BFGS:    8 12:43:45      -63.116489         2.176002
BFGS:    9 12:43:45      -63.415510         1.808188
BFGS:   10 12:43:46      -63.658136         1.424197
BFGS:   11 12:43:46      -63.841994         1.024716
BFGS:   12 12:43:46      -63.964813         0.610461
BFGS:   13 12:43:46      -64.024431         0.182169
BFGS:   14 12:43:46      -64.032921         0.085301
BFGS:   15 12:43:46      -64.035319         0.000227
BFGS:   16 12:43:47      -64.035319         0.000002
BFGS:   17 12:43:47      -64.035319         0.000000
Minimization converged after 17 steps.
Maximum force component: 1.5142137840303683e-31 eV/Angstrom
Maximum stress component: 2.930838713962656e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', '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([[5.896685605478261, 4.194328105333771e-33, -1.0584503718911243e-34], [3.120843652155252e-33, 5.896685605478261, -1.1577138067219945e-19], [6.313951032838406e-35, -1.1577138067220171e-19, 5.896685605478261]])
forces =  [[-9.08528270e-33  3.02842757e-33  6.05685514e-33]
 [ 6.05685514e-33 -6.05685514e-33 -6.05685514e-33]
 [-9.08528270e-33  6.05685514e-33  1.21137103e-32]
 [ 6.05685514e-33 -1.21137103e-32 -9.08528270e-33]
 [-6.05685514e-33 -6.05685514e-33  6.05685514e-33]
 [ 6.05685514e-33 -6.05685514e-33 -6.05685514e-33]
 [-6.05685514e-33  6.05685514e-33 -6.05685514e-33]
 [-6.05685514e-33 -6.05685514e-33  6.05685514e-33]
 [ 3.02842757e-32  1.24922637e-31 -1.51421378e-31]
 [ 1.51421378e-32 -9.08528270e-32 -4.84548411e-32]
 [ 5.75401238e-32  7.26822616e-32  1.05994965e-31]
 [ 2.42274205e-32 -7.87391168e-32  1.66563516e-32]]
stress =  [ 2.93083871e-12  2.93083871e-12  2.93083871e-12 -9.90225597e-31
  5.90817381e-35 -2.59326186e-53]
energy per atom =  -5.336276547023515
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0