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[Andrey Chibisov <andreichibisov@yandex.ru>]

...So if new basis as 3A2+6B2+ 9C2 (for Si 3x3x3 cell) then k-point 
coordinates of unit cell Si must be decrease so as (1/3)A1+(2/3)B1+(3/3)C1...?
 

Is it some paper about converting of k-point coordinates from unit cell to 
supercell (2x2x2 or 3x3x3)?
 

05.05.08, 11:18, "Anglade Pierre-Matthieu" <anglade@gmail.com>:

> Hi,
> I'm quite not sure do understand your question and what you want to
> do. However If you use a cell that is 3x3x3 of an other cell where you
> know which k-points you want to use, and if you want to use the same
> k-points you use in the small cell, do the following:
> - notice the coordinates of your previous k-ponts. This are
> coordinates in reciprocal space given in multiple of the primitive
> vectors of your cell
> - convert those coordinates in the new basis given by your new
> reciprocal space vectors.
> For instance, lets call a1, b1, c1 your unit cells basis vectors ;
> a2, b2, c2 the increased vectors (such that a2=3xa1 ...) and denote
> with capital vectors the reciprocal space vectors:
> you have A1= b1Xc1/(a1.b1Xc1) and A2=b2xc2/(a2.b2Xc2) so A2=A1/3,
> etc... If a k-point corrdinates were 1A1+2B1+3C1 they can simply be
> express in the new basis as 3A2+6B2+ 9C2...
> Hope this help...
> regards
> PMA
> On Sun, May 4, 2008 at 4:14 AM, Andrey Chibisov
> <andreichibisov@yandex.ru> wrote:
> > Hello, Dear colleagues!
> >  I'm new user.
> >  How defined k-poin for Si 3x3x3-cell or 3x3x3-cell ? To define correct 
> > band gap?
> >
> >
> >  --
> >  Andrey Chibisov.
> >  Structural Ceramics Laboratory
> >  Institute of Geology and Nature Management
> >  Far Eastern Branch of Russian Academy of Sciences
> >
> >

--
Andrey Chibisov.
Candidate of Science,
Structural Ceramics Laboratory
Institute of Geology and Nature Management 
Far Eastern Branch of Russian Academy of Sciences



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