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:
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_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 15:47:42      -52.343423         0.121654
BFGS:    1 15:47:42      -52.344044         0.116572
BFGS:    2 15:47:42      -52.350924         0.002238
BFGS:    3 15:47:42      -52.350926         0.000040
BFGS:    4 15:47:42      -52.350926         0.000000
BFGS:    5 15:47:42      -52.350926         0.000000
Minimization converged after 5 steps.
Maximum force component: 6.008062648569589e-30 eV/Angstrom
Maximum stress component: 2.971551516211498e-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 1.12155807e-37 5.00000000e-01]
 [7.50000000e-01 7.32489578e-33 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 7.00973796e-38]
 [5.00000000e-01 7.50000000e-01 0.00000000e+00]
 [7.59479553e-38 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 3.66183103e-33 7.50000000e-01]
 [5.00000000e-01 3.66260211e-33 2.50000000e-01]]
cellpar =  Cell([[6.7077791318911215, 3.0630495829755304e-33, -9.697885661791904e-33], [8.575498375628135e-33, 6.7077791318911215, 1.760302999390715e-21], [-1.6946152439961476e-32, 1.7603029992942796e-21, 6.7077791318911215]])
forces =  [[ 2.41149304e-32  3.61623494e-54  1.37799602e-32]
 [ 4.13398806e-31 -1.37799602e-32  1.02409069e-33]
 [ 3.53111480e-32  6.00806265e-30  1.57667843e-51]
 [ 1.37799602e-32 -5.75141089e-30  1.37799602e-32]
 [ 1.38905612e-62  1.37799602e-32 -5.49131414e-30]
 [ 1.37799602e-32  3.44499005e-33  4.40958727e-30]
 [ 1.37799602e-32  3.58278965e-30 -1.98086928e-32]
 [ 1.37799602e-32 -3.76709662e-30 -9.88588227e-52]
 [ 9.99047115e-31  4.56206263e-64 -1.44438934e-63]
 [-6.61438090e-31  1.72249503e-33  1.37799602e-32]
 [-3.44499005e-33  1.37799602e-32  4.07886822e-30]
 [-2.06699403e-32 -1.04147566e-51 -3.96862854e-30]]
stress =  [-2.97155152e-15 -2.97155152e-15 -2.97155152e-15 -9.29126227e-32
 -1.82629821e-34  4.79376112e-51]
energy per atom =  -4.362577204815424
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0