The ABINIT Users Mailing List ( CLOSED )

["Matteo Giantomassi" <Matteo.Giantomassi@uclouvain.be>]

> Dear Seungmi,
>
> I don't exactly if HGH pseudos are working in the GW code.

 HGH pseudos contain additional projectors for the spin-orbit coupling term.
 Since GW is not yet able to deal with non-collinear systems
 HGH pseudos, at present, can only be used to generate a KSS file in the
 collinear case employing kssform ==3

 Please note however that, to the best of my knowledge, nobody has ever
used HGH to perform
 GW calculations. I ran some tests and indeed the code stops complaining
about the number of
 projectors found in the pseudopotential file.
 Making the GW part work with HGH will require some change in the code as
well as
 additional testing. For the time being I suggest use "standard"
norm-conserving pseudos
 or the files available in the Goedecker-Teter-Hutter (GTH) table.

 I agree with Fabien on the need of adding semicore states during the
generation of the
 pseudo. Please keep in mind, however, that an accurate
 pseudo with semicore states would require more than one projector per
 angular state. If you don't find the elements you need in the GTH table,
 you might use the opium generator to have more than one projector per a
particular l
 (FHI doesn't support multiprojector pseudopotentials)

 By the way:
 As already explained in the forum, in case of pseudos with more than one
projector per angular state,
 the treatment of the non analytic behavior of the inverse dielectric
matrix is not
 coded. In this case one has to use inclvkb==0 during the screening run.

 Hope it helps,
 Best Regards,
 Matteo Giantomassi


> But something I had repeated many times in this forum: when performing a
> GW calculation, one should always choose a pseudopotential, which
> considers the semicore states as valence. Here for indium, I think the
> 4s4p4d should be treated as valence, else the exact-exchange operator
> could be off by several eV.
> Eventually, I advise you to create your own pseudo...
>
> Cheers,
>
> Fabien