element(s):
['Si']
AFLOW prototype label:
A_cI12_229_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7307']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.25 0.   0.5 ]]
spacegroup =  229
cell =  [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:32:19      -40.924478         6.002883
BFGS:    1 15:32:19      -41.833548         6.105051
BFGS:    2 15:32:19      -42.751763         6.122594
BFGS:    3 15:32:19      -43.665411         6.041848
BFGS:    4 15:32:19      -44.558725         5.849286
BFGS:    5 15:32:19      -45.414000         5.532878
BFGS:    6 15:32:19      -46.211944         5.083760
BFGS:    7 15:32:19      -46.932287         4.498053
BFGS:    8 15:32:19      -47.554660         3.778617
BFGS:    9 15:32:19      -48.059720         2.936430
BFGS:   10 15:32:19      -48.430426         1.991272
BFGS:   11 15:32:19      -48.653354         0.971406
BFGS:   12 15:32:19      -48.720315         0.037228
BFGS:   13 15:32:19      -48.720413         0.000244
BFGS:   14 15:32:19      -48.720413         0.000000
BFGS:   15 15:32:19      -48.720413         0.000000
Minimization converged after 15 steps.
Maximum force component: 3.251057543251668e-30 eV/Angstrom
Maximum stress component: 1.3227418147405888e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[2.50000000e-01 4.36167236e-34 5.00000000e-01]
 [7.50000000e-01 8.06909387e-33 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 1.09041809e-34]
 [5.00000000e-01 7.50000000e-01 0.00000000e+00]
 [5.17462440e-37 5.00000000e-01 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [0.00000000e+00 2.50000000e-01 5.00000000e-01]
 [0.00000000e+00 7.50000000e-01 5.00000000e-01]
 [2.50000000e-01 5.00000000e-01 0.00000000e+00]
 [7.50000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 4.14358874e-33 7.50000000e-01]
 [5.00000000e-01 3.92550513e-33 2.50000000e-01]]
cellpar =  Cell([[7.064922936136269, 5.481680912615717e-33, -2.5483796191234545e-33], [1.0047290286320494e-32, 7.064922936136269, 1.8348354244196393e-17], [2.447928432947488e-33, 1.834835424419629e-17, 7.064922936136269]])
forces =  [[ 1.27720118e-30  1.88467439e-50  7.25682487e-33]
 [-1.16109198e-31 -1.81420622e-33 -9.10104189e-33]
 [ 1.02049100e-32  3.19300294e-30  1.36065466e-33]
 [ 7.25682487e-33 -2.49634776e-30  4.53551555e-33]
 [ 7.25682487e-33  7.93715221e-33 -3.25105754e-30]
 [ 4.30873977e-33 -5.89617021e-33 -2.32218396e-31]
 [ 8.50409165e-33 -2.32218396e-31 -5.66939443e-33]
 [ 1.19057283e-32  6.38600589e-31  1.65851347e-48]
 [ 2.61245695e-31 -5.44261865e-33 -9.97813420e-33]
 [-1.27720118e-30  3.12149196e-50  1.20191162e-32]
 [ 9.52458265e-33  1.17923404e-32 -1.27720118e-30]
 [-7.25682487e-33 -6.34972176e-33  8.12764386e-31]]
stress =  [-1.32274181e-15 -1.32274181e-15 -1.32274181e-15  5.37057571e-33
  8.23160168e-35 -1.35612391e-52]
energy per atom =  -4.060034394289143
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0