[Pw_forum] Same Plane Waves for two calculations

[Stefano de Gironcoli]

when comparing calculations in different structures/cells you need to 
use the same cut-off (wfc and density) setup... which you should have 
checked to be sufficient for the pseudopotentials you are using.
If you are comparing different supercells of the same basic structure 
(such as for a defect in crystalline solid or different molecular 
adsorption geometries on a given surface) the use of equivalent number 
of k-points is also a good idea  in order to hope for some cancellation 
of k-point sampling error. In the case of an isolated atom Gamma point 
sampling is instead enough

stefano

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?
>
>  
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> Thanks
>
>  
>
> Peter Orondo
>
> Department of Electrical Engineering and Computer Science
>
> MIT
>
>  
>
>
>   
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