element(s):
['Si']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8496', '1.6527431', '0.56294015']
model name:
ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.56294015]]
spacegroup =  194
cell =  [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:26:21      -18.507975         0.403472
BFGS:    1 16:26:21      -18.510705         0.346941
BFGS:    2 16:26:21      -18.518109         0.137014
BFGS:    3 16:26:21      -18.518997         0.089715
BFGS:    4 16:26:21      -18.519587         0.045171
BFGS:    5 16:26:21      -18.519660         0.043122
BFGS:    6 16:26:21      -18.519967         0.017924
BFGS:    7 16:26:21      -18.519997         0.007054
BFGS:    8 16:26:21      -18.520000         0.000552
BFGS:    9 16:26:21      -18.520000         0.000024
BFGS:   10 16:26:21      -18.520000         0.000001
BFGS:   11 16:26:21      -18.520000         0.000000
BFGS:   12 16:26:21      -18.520000         0.000000
Minimization converged after 12 steps.
Maximum force component: 1.297651755296627e-10 eV/Angstrom
Maximum stress component: 1.5321807035320637e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si']
basis =  [[0.33333333 0.66666667 0.5625    ]
 [0.66666666 0.33333334 0.0625    ]
 [0.66666666 0.33333334 0.4375    ]
 [0.33333333 0.66666667 0.9375    ]]
cellpar =  Cell([[3.8421072200935344, 2.4539968946924417e-19, 3.238766456953739e-38], [-1.9210536100467672, 3.3273624566646087, -3.7371575199087534e-38], [1.3477193580875532e-37, 3.404177843283904e-36, 6.274134817560302]])
forces =  [[ 7.57722045e-31  7.65574297e-31 -1.29765176e-10]
 [-6.31435037e-31  4.37471027e-31 -1.29765176e-10]
 [ 2.78742877e-48 -3.28103270e-31  1.29765176e-10]
 [-1.26287007e-31 -8.74942053e-31  1.29765176e-10]]
stress =  [ 1.11689386e-13  1.11689386e-13  1.53218070e-12 -2.36170959e-33
  6.93963908e-49 -2.23340451e-29]
energy per atom =  -4.6299999275574475
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0