[Pw_forum] about epsilon

[Amin Babazadeh]

Dear Degironc
Thanks a lot for your recommendation  but i  don't know how to make
pseudopotential  my job  is about finding optical properties of ZnS and ZnS
nanostructure with using espresso.
I will be so appreciate if you help me and find ZnS pseudopotential in your
archive.I need your help.
Thanks a lot

On 12/14/06, degironc <degironc at sissa.it> wrote:
>
> Dear Amin,
>      using US PP would be preferable but if this is not possible one
> option is to use a Zn pseudopotential that bury the 3d orbital in the
> core. You NEED THEN to use non-linear core correction in the
> pseudopotential otherwise very poor results are obtained but with NLCC
> some decent description comes out for semiconductors [see for instance
> Ferroelectrics 111, 19 (1990);  Phys. Rev. B 47, 3588 (1993),   Phys.
> Rev. Lett. 80,  4939 (1998), Appl. Phys. Lett.  75, 2746 (1999) ].
>      Unfortunately I don't have at hand any of the Zn pseudopotentials
> used in those works... I ll' try to dig in my archives but you may also
> try to generate one using ld1.x code (maybe modifying the input for As
> or the one for Al that are included in atomoc_doc/pseudo-gen/  ... )
>      stefano
>
> Amin Babazadeh wrote:
>
> > Dear Andrea
> > Thanks a lot for your clear answer.
> > I have another question.do you have a any idea for solving my problem
> > i will appreciate if you give me some idea.
> > can i find pseudopotential from other cods like abinit?I didn't work
> > with abinit or it's pseudopotentail  but i see in the espresso's
> > mailing list that some people use the abinit pseudopotentail.
> > thanks a lot
> >
> > On 12/14/06, *Andrea Ferretti* <ferretti.andrea at unimore.it
> > <mailto:ferretti.andrea at unimore.it>> wrote:
> >
> >
> >
> >     >
> >     >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >     >     from epsilon : error #         1
> >     >     USPP are not implemented
> >     >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >     >
> >     >
> >     > i think this error says that the epsilon.x doesn't  work on US
> >     > pseudopotential
> >
> >     this is exactly the point, you are right...
> >
> >     > ------
> >     > IF ( okvan ) CALL errore('epsilon','USPP are not implemented',1)
> >     > ------
> >     > i don't know what okvan is?is this mean a spatial kind of USPP i
> >     should use
> >     > or it said that i can't use US pseudopotential.
> >
> >     okwan is a logical variable which is .TRUE. if at least one of the
> >     pseudopotentials in the calculation is ultrasoft (or vanderbilt
> >     type)...
> >
> >
> >     > I also want to test it with non conserving potential bur
> >     unfortunately  i
> >     > couldn't find any pseudopotential for ZnS.
> >
> >     unfortunately, while S does not need USPP, Zn is it quite hard in
> >     terms of
> >     cutoff energy, and therefore, after a brief check, it seems the
> >     pseudopage
> >     of espresso does not contain any norm-conserving pseudo for Zn.
> >
> >     andrea
> >     _______________________________________________
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> >
> >
> >
> >
> > --
> > AMIN
>
>
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-- 
AMIN
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