[Pw_forum] ground state structure calculation -reg.,

[Savaş]

On 11/06/2013 01:29 PM, Suresh A wrote:
>  i) which method is correct whether doing doing vc-relax alone  or 
> collect all volume and total energy from vc-relax output and fitting 
> this with B-M  equation ?
>
>  ii) How to choose internal parameter u for TiO2 rutile.?
> i have included the input file.


   You should use final lattice parameters of vc-relax alone calculation 
for
   a specified pressure. If atomic positions are also relaxed within 
some force
   criteria (usually it does) then internal parameters can be calculated 
using final
   cell vectors and atomic positions in the cell.

   Savaş AĞDUK
   Research Assistant
   Karabuk University
   Physics Department