[Pw_forum] ground state structure calculation -reg.

[Savaş]

On 11/14/2013 06:55 AM, Suresh A wrote:
> i increase gradually
>     ecutoff value 50 to 100 by step by step
   I missed this part in your mail, Sorry !
   You can safely continue with your last Ekincutoff value.

   Last-word : Your initial lattice constant value is already very
   close to experimental one. So, you should expect only "little"
   change (in your case it is %98) in lattice parameters. Your
   final cell-vectors make sense.


   Savaş AĞDUK
   Research Assistant
   Karabuk University
   Physics Department