[Pw_forum] Defining an antiferromagnetic graphene nanoribbon

[Stefano Baroni]

On May 9, 2008, at 10:42 PM, Roberto G. A. Veiga wrote:

> Hi, Konstantin:
>
> thank you very much. Such a large cutoff (80 Ry) is necessary for  
> convergence? Or maybe I'm using one quite small (20 Ry)...

it depends on the PP you are using, I guess, and certainly NOT on the  
actual structure you are studying. 80 Ry seems like an appropriate  
cutoff for moderately hard norm-conserving PP's, whereas 20 Ry sounds  
like appriate for many US PP's. In either case, you better check the  
aprporiateness by yourself, through thorough convergence tests.

Stefano


>
>
> []s,
>
> Roberto
>
> Konstantin Kudin <konstantin_kudin at yahoo.com> wrote:
> Hi Roberto,
>
> Here is a ribbon input that works for sure:
> https://kiev.princeton.edu/misc/rg_07.scf.in
> (get PPs from the PWSCF website)
>
> Good luck!
> Kostya

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
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