[Pw_forum] ecutwfc
Lorenzo Paulatto
lorenzo.paulatto at impmc.upmc.fr
Sun Jul 22 23:42:17 CEST 2012
On Mon, Jul 16, 2012 at 7:47 AM, Sohail Ahmad <sohailphysics at yahoo.co.in>wrote:
> Dear Users,
> In QE, the usual first step is testing PP and ecutwfc
> I did it the same for bulk structure of a compound and followed further
> calculations
>
> May i consider the same value of ecutoff for mono or bilayers of the
> same compound as i am considering the same pseudo potential
>
>
>
yes, you can
normally, cutoff only depends on the choice of pseudopotentials
--
Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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