element(s):
['Si']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.6881', '0.57703982', '0.8213634']
model name:
ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.8213634 0.8213634 0.       ]]
spacegroup =  139
cell =  [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:33:01      -36.458078         0.443978
BFGS:    1 17:33:01      -36.466003         0.435642
BFGS:    2 17:33:01      -36.506264         0.328805
BFGS:    3 17:33:01      -36.529013         0.309841
BFGS:    4 17:33:01      -36.543581         0.215658
BFGS:    5 17:33:01      -36.548308         0.140242
BFGS:    6 17:33:01      -36.549111         0.113699
BFGS:    7 17:33:01      -36.549492         0.096118
BFGS:    8 17:33:01      -36.550143         0.059976
BFGS:    9 17:33:01      -36.550751         0.040280
BFGS:   10 17:33:01      -36.551014         0.016152
BFGS:   11 17:33:01      -36.551052         0.002586
BFGS:   12 17:33:01      -36.551054         0.000386
BFGS:   13 17:33:01      -36.551054         0.000017
BFGS:   14 17:33:01      -36.551054         0.000001
BFGS:   15 17:33:01      -36.551054         0.000000
Minimization converged after 15 steps.
Maximum force component: 3.667010264764623e-09 eV/Angstrom
Maximum stress component: 3.5323492962723563e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[8.19836996e-01 8.19836996e-01 4.90980543e-35]
 [1.80163004e-01 1.80163004e-01 0.00000000e+00]
 [1.80163004e-01 8.19836996e-01 4.90980543e-35]
 [8.19836996e-01 1.80163004e-01 0.00000000e+00]
 [3.19836996e-01 3.19836996e-01 5.00000000e-01]
 [6.80163004e-01 6.80163004e-01 5.00000000e-01]
 [6.80163004e-01 3.19836996e-01 5.00000000e-01]
 [3.19836996e-01 6.80163004e-01 5.00000000e-01]]
cellpar =  Cell([[6.559295246187557, -2.898629660594017e-36, -1.56241670696579e-33], [-4.204845898346191e-37, 6.559295246187559, 1.592581415949292e-18], [1.3220698253529384e-32, 9.478768768064155e-19, 3.9226196882376003]])
forces =  [[ 3.66701026e-09  3.66701026e-09  8.90341444e-28]
 [-3.66701026e-09 -3.66701026e-09 -8.90341444e-28]
 [-3.66701026e-09  3.66701026e-09  8.90341444e-28]
 [ 3.66701026e-09 -3.66701026e-09 -8.90341444e-28]
 [ 3.66701026e-09  3.66701026e-09  8.90341444e-28]
 [-3.66701026e-09 -3.66701026e-09 -8.90341444e-28]
 [-3.66701026e-09  3.66701026e-09  8.90341444e-28]
 [ 3.66701026e-09 -3.66701026e-09 -8.90341444e-28]]
stress =  [-3.53234930e-10 -3.53234930e-10 -2.76730081e-10 -5.56261396e-26
  2.39528438e-34  3.70200672e-50]
energy per atom =  -4.568881755416376
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0