[Pw_forum] consistent Fe,Se,Te pseudopotential files

[Gianluca Giovannetti]

Dear All,

now it is clear.
i thank you all of you for the discussions.

cheers,

Gianluca

On Mon, Jun 21, 2010 at 1:47 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:

> The reason why USPP have been introduced is not for some form of
> masochism but because for certain elements of the first row (C-N-O-F) or
> for first row transition metals or rare earths NCPP would require very
> high cutoff. Most other elements (including Se,Te) can be treated with
> much lower cutoffs and do not need USPP construction...
> It is convenient therefore to use USPP for the hard elements while you
> can stick to NCPP when this is not needed.
> And you CAN mix different types.
>
> And always test convergence of your calculations.
>
> stefano
>
> Gianluca Giovannetti wrote:
> > Dear Paolo,
> >
> > thank you for the reply.
> > Probably i`m missing something in your statement. :-)
> > Are you suggesting to use
> >
> > Fe.pbe-sp-van.UPF<
> http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van.UPF>
> >  <http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF>
> > Te.pbe-rrkj.UPF<
> http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF>
> > Se.pbe-van.UPF<
> http://www.quantum-espresso.org/pseudo/1.3/UPF/Se.pbe-van.UPF>
> >
> > pseudopotential files evenif there are belonging to different types?
> >
> > cheers,
> >
> > Gianluca
> >
> > On Mon, Jun 21, 2010 at 9:59 AM, Paolo Giannozzi <giannozz at democritos.it
> >wrote:
> >
> >
> >> On Monday 21 June 2010 08:04, Gianluca Giovannetti wrote:
> >>
> >>
> >>> i would appreciate much more to have Te Vanderbilt ultrasoft
> >>> pseudopotential.
> >>>
> >> why? the big advantage of ultrasoft PPs is to require a much
> >> smaller cutoff. In the case of Fe-Te-Se systems, Fe is by far
> >> the hardest element. The cutoff needed for ultrasoft Fe might
> >> well be sufficient for norm-conserving Te (and Se as well).
> >>
> >> P.
> >> --
> >> Paolo Giannozzi, Democritos and Udine University
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> >>
> >>
> >
> >
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