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:
ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_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 17:34:52      -55.582273        2.3887
BFGS:    1 17:34:52      -55.824890        2.3510
BFGS:    2 17:34:53      -56.173208        2.2927
BFGS:    3 17:34:53      -56.512517        2.2308
BFGS:    4 17:34:53      -56.842259        2.1651
BFGS:    5 17:34:53      -57.161859        2.0955
BFGS:    6 17:34:53      -57.470719        2.0219
BFGS:    7 17:34:53      -57.768222        1.9441
BFGS:    8 17:34:53      -58.053726        1.8619
BFGS:    9 17:34:53      -58.326570        1.7752
BFGS:   10 17:34:53      -58.586065        1.6839
BFGS:   11 17:34:53      -58.831502        1.5878
BFGS:   12 17:34:53      -59.062146        1.4866
BFGS:   13 17:34:53      -59.277236        1.3804
BFGS:   14 17:34:53      -60.005349        1.4029
BFGS:   15 17:34:53      -60.207293        1.2887
BFGS:   16 17:34:53      -60.391663        1.1686
BFGS:   17 17:34:53      -60.557568        1.0424
BFGS:   18 17:34:53      -60.704082        0.9100
BFGS:   19 17:34:53      -60.830246        0.7711
BFGS:   20 17:34:53      -60.935068        0.6254
BFGS:   21 17:34:53      -61.017515        0.4727
BFGS:   22 17:34:53      -61.076520        0.3128
BFGS:   23 17:34:53      -61.110974        0.1453
BFGS:   24 17:34:53      -61.120089        0.0063
BFGS:   25 17:34:53      -61.120106        0.0001
BFGS:   26 17:34:53      -61.120106        0.0000
BFGS:   27 17:34:53      -61.120106        0.0000
Minimization converged after 27 steps.
Maximum force component: 2.3853243438552228e-31 eV/Angstrom
Maximum stress component: 7.024370738056457e-14 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 0.00000000e+00 5.00000000e-01]
 [7.50000000e-01 5.58311233e-33 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 0.00000000e+00]
 [5.00000000e-01 7.50000000e-01 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [6.33592986e-36 5.00000000e-01 7.50000000e-01]
 [0.00000000e+00 2.50000000e-01 5.00000000e-01]
 [8.70920397e-36 7.50000000e-01 5.00000000e-01]
 [2.50000000e-01 5.00000000e-01 5.07555667e-34]
 [7.50000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 1.52266700e-33 7.50000000e-01]
 [5.00000000e-01 2.91844508e-33 2.50000000e-01]]
cellpar =  Cell([[6.071231420189275, -4.342150957507673e-32, 2.5429783526954467e-32], [7.919987769695509e-33, 6.071231420189275, 2.6648896878485046e-17], [1.7781728108116914e-32, 2.6648896878484966e-17, 6.071231420189275]])
forces =  [[-1.21604770e-31 -1.87084262e-32 -8.21182536e-50]
 [-1.59021623e-31 -6.23614208e-33  2.49445683e-32]
 [-2.82577415e-64 -1.74611978e-31 -1.87084262e-32]
 [ 1.87084262e-32  8.21182536e-50  1.87084262e-32]
 [-1.87084262e-32  3.83218517e-49  8.73059891e-32]
 [ 1.87084262e-32  2.49445683e-32 -1.87084262e-31]
 [-3.47697622e-64 -2.38532434e-31 -1.24722842e-32]
 [ 2.65569750e-65  6.23614208e-32 -1.87084262e-32]
 [-1.24722842e-31  1.24722842e-32  2.65036038e-32]
 [-5.24225693e-32 -1.24722842e-32 -5.47455024e-50]
 [-1.24722842e-32 -5.06395897e-49 -1.15368628e-31]
 [-1.24722842e-32  2.49445683e-32  1.37195126e-31]]
stress =  [-7.02437074e-14 -7.02437074e-14 -7.02437074e-14  1.55814496e-29
  6.68800949e-34 -3.21561784e-50]
energy per atom =  -5.093342168741034
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0