[Pw_forum] Can pwscf calculate the structure of charged slab ?

[Giuseppe Mattioli]

A different matter is perhaps to obtain meaningful energy differences between 
neutral and charged supercells, e.g., in the case of Dscf-like calculations.
At variance with real-space (i.e. Hartree-Fock on gaussian basis set) 
calculations, you need nontrivial tricks to align the potential...
dunno if this can help
Giuseppe

On Thursday 12 May 2011 05:36:06 xirainbow wrote:
> Dear Swapnil:
>
>  Dear pwscf users,
>
> > I wonder if pwscf is capable of calculating the equilibrium structure of
> > charged system, e.g., charged 2D slab. As I know VASP is unable to
> > calculate the energe of charged slab, what about pwscf?
>
> I beg to differ.
> As far as I know, both vasp ans QE can deal with charged system.
> If you searched "charged  pwscf" or "charged vasp", you will get a lot of
> helpful results.
>
> > Thanks!
> >
> > 2011-05-12
> > ------------------------------
> >  taoohee
> >
> >
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum



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   Giuseppe Mattioli                            
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