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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121130/f33f72e6/attachment.html
