[Pw_forum] Same Plane Waves for two calculations

[Stefano Baroni]

Hi Peter! It makes a lot of sense! Just use the same supercell, the same kinetic-energy cutoff, and the same k-point sampling for all the calculations you want to compare. As simple as that ... SB

On Aug 7, 2010, at 9:00 PM, Peter O Orondo wrote:

>  
> Hi
>  
> I don’t know if this is possible (or even if the question makes sense), but I want to use the same set of plane waves for two different SCF calculations . Basically, I want to calculate the chemical potential of H in a metal lattice. To do that, I set up the metal lattice with H in an O-site and calculate its ground state energy. I need to compare the results with those from putting H in a large vacuum space. And to make the comparison as accurate as possible, I want the same plane waves used in the H-in-Metal-Lattice calculation to be used in the H2-in-a-vacuum calculation.
>  
> Is this possible in QE?
>  
> Thanks
>  
> Peter Orondo
> Department of Electrical Engineering and Computer Science
> MIT
>  
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html







-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100809/47e89949/attachment.html>