[Pw_forum] Pseudopotentials for Pseudo-Hydrogens

[Gabriele Sclauzero]

I think I've misunderstood your statements, probably I've told you things that you already know...
About the specific case of bogus PPs and the tricks of the trade, I would trust Paolo, of course.

GS

>> Here's my question. I know that it's problematic to mix different kinds of
>> PP's in the same calculation,
> 
> What do you mean by different kinds? You can safely mix ultrasoft and norm-conserving PPs, for instance.
> 
> You cannot mix different exchange-correlation functionals, obviously.
> 
>> and, of course, pw.scf gives a fatal error
>> when I try.
> 
> Of course it does, but just because it is wrong (not just "problematic") to mix PPs made for different XC functionals.
> 
>> Will I get into trouble if I override this by using
>> input_dft='pw91', so that I can use the PZ PP's for the pseudo-H's ?  
> 
> This would be "incautious", to use an euphemism... 
>  
>> I'm
>> interested mainly in adsorption energies, which are the differences in
>> energies between bare and adsorbate-covered slabs. Will any errors incurred
>> by mixing PP's cancel in the difference.
> 
> There are no additional errors from "mixing" PPs of same XC functional other than those coming from the intrinsic PP approximations.
> 
> HTH
> 
> GS
> 
>> 	As always, thanks for your help and advice.
>> 
>> Victor M. Bermudez
>> Code 6876
>> U.S. Naval Research Laboratory
>> 4555 Overlook Ave., S.W.
>> Washington, DC 20375-5347
> 
> 
> § Gabriele Sclauzero, EPFL SB ITP CSEA
>    PH H2 462, Station 3, CH-1015 Lausanne
> 
> 
> 
> 
> 
> 
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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