[Pw_forum] IFC file convention clarification

[Navaneetha Krishnan]

Thanks!

On Wed, Nov 5, 2014 at 1:34 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> On Tue, 2014-11-04 at 23:12 -0800, Navaneetha Krishnan wrote:
>
> > I am trying to calculate the IFCs for a FCC lattice (Al) for a few
> > nearest neighbours. I was following a set of threads, which led me to
> > this one :
> >
> > http://www.democritos.it/pipermail/pw_forum/2009-August/013613.html
>
> > Could someone elaborate on the statement (in this webpage),
> > "Notice also that the force constant grid is written as these were
> > periodic ...
> > so in a 4x4x4 grid R(1,1,1) = 0,  R(2,1,1,) = a1,  and  R(4,1,1)=-a1"?
> >
> > More specifically, what is R(3, 1, 1) in this case?
>
> 2*a1
>
> Paolo
>
> > Thanks a lot!
> > --
> > Navaneeth
> > Caltech
> >
> >
> >
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
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>
>


-- 
Navaneetha Krishnan Ravichandran,
Graduate Student,
Mechanical Engineering,
Caltech.
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