[Pw_forum] Regarding unit cell volume value in pw.x output file for noncubic

[Bramha Pandey]

Dear Paolo Sir,
Thank you very much.
Here i am still wondered if the actual volume is a^2*c for the bct, then
sir why the pw.x code would half it's unit cell volume? Is it due to (just
guess of mine is that here i am using 8  atoms super cell(2 atoms for Li, 2
atoms for In and 4 atoms for Te) but not sure.


On Fri, Nov 30, 2012 at 2:37 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> On Fri, 2012-11-30 at 14:20 +0530, Bramha Pandey wrote:
>
> > I was trying to obtain the total energy of 'LiInTe2' in chalcopyrite
> > structure with  bravais-lattice index= 7 [...] i calculated the volume
> > of this system (v=sqrt3/2*a^2*c for hexagonal)
>
> ibrav=7 is body-centered tetragonal, not hexagonal
>
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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