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:
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_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 15:39:27      -18.507976         0.403385
BFGS:    1 15:39:27      -18.510706         0.346931
BFGS:    2 15:39:27      -18.518111         0.137055
BFGS:    3 15:39:27      -18.518998         0.089618
BFGS:    4 15:39:27      -18.519587         0.045165
BFGS:    5 15:39:28      -18.519660         0.043124
BFGS:    6 15:39:28      -18.519967         0.017821
BFGS:    7 15:39:28      -18.519997         0.006985
BFGS:    8 15:39:28      -18.520000         0.000542
BFGS:    9 15:39:28      -18.520000         0.000023
BFGS:   10 15:39:28      -18.520000         0.000001
BFGS:   11 15:39:28      -18.520000         0.000000
BFGS:   12 15:39:28      -18.520000         0.000000
Minimization converged after 12 steps.
Maximum force component: 1.257336734727943e-10 eV/Angstrom
Maximum stress component: 1.3946153578453088e-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([[3.8421072189690744, 2.429968574902255e-18, 7.237703207750893e-37], [-1.9210536094845372, 3.327362455690801, -1.8902347105207094e-37], [1.3160503194910372e-36, 6.71410440723054e-36, 6.274134815722766]])
forces =  [[-1.26287007e-31  4.37471026e-31 -1.25733673e-10]
 [-1.18394069e-31  2.05064544e-31 -1.25733673e-10]
 [-1.26287007e-31  1.34470794e-46  1.25733673e-10]
 [-1.34179945e-31 -2.05064544e-31  1.25733673e-10]]
stress =  [ 6.80137871e-14  6.80137871e-14  1.39461536e-12 -1.57447306e-33
 -7.84101542e-49  8.03231466e-30]
energy per atom =  -4.629999979504945
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0