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:
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_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 17:34:53      -51.887138        0.9340
BFGS:    1 17:34:53      -51.922629        0.8395
BFGS:    2 17:34:53      -52.022384        0.4925
BFGS:    3 17:34:53      -52.071023        0.1583
BFGS:    4 17:34:53      -52.076805        0.0050
BFGS:    5 17:34:53      -52.076811        0.0001
BFGS:    6 17:34:53      -52.076811        0.0000
BFGS:    7 17:34:53      -52.076811        0.0000
Minimization converged after 7 steps.
Maximum force component: 8.503389705106162e-30 eV/Angstrom
Maximum stress component: 4.4224668894594244e-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 2.82892342e-35 5.00000000e-01]
 [7.50000000e-01 7.29862242e-33 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 0.00000000e+00]
 [5.00000000e-01 7.50000000e-01 0.00000000e+00]
 [1.72402012e-37 5.00000000e-01 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [1.03827681e-37 2.50000000e-01 5.00000000e-01]
 [2.34792752e-38 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 3.62102198e-33 7.50000000e-01]
 [5.00000000e-01 3.63516660e-33 2.50000000e-01]]
cellpar =  Cell([[6.807996040201499, -1.4451844226874055e-32, 5.1898175470239335e-33], [-1.3357517263317325e-32, 6.807996040201499, -3.086399758384604e-18], [-4.9701414730111005e-33, -3.0863997583847052e-18, 6.807996040201499]])
forces =  [[ 5.59433533e-32  7.13302766e-51 -1.57340681e-32]
 [ 5.03490180e-31  6.99291917e-32  1.39858383e-32]
 [-1.39858383e-32 -7.83206947e-30  3.55066266e-48]
 [ 1.39858383e-32  8.31370677e-30 -3.76901256e-48]
 [-6.23529533e-63  1.39858383e-32  8.50338971e-30]
 [ 1.74822979e-32 -1.39858383e-32 -7.60829605e-30]
 [ 2.62409550e-63 -1.34264048e-30  1.39858383e-32]
 [-1.64652109e-63  8.44394989e-31 -1.39858383e-32]
 [ 9.23065330e-31  2.79716767e-32 -1.26809381e-50]
 [ 1.45452719e-30 -2.79716767e-32 -3.49645958e-33]
 [-1.39858383e-32  2.09787575e-32 -2.79716767e-31]
 [ 3.49645958e-32 -1.39858383e-32  7.27263593e-31]]
stress =  [-4.42246689e-15 -4.42246689e-15 -4.42246689e-15  9.67556645e-33
 -3.54585202e-34  3.92984092e-52]
energy per atom =  -4.339734233274466
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0