[Pw_forum] Nitrogen PP for spin-orbital interaction calculation

[程迎春]

Thank you for your advice, and the N PP works fine.

2009/4/1 Dal Corso Andrea <dalcorso at sissa.it>

> On Wed, 2009-04-01 at 14:34 +0800, 程迎春 wrote:
> > Dear QE users,
> >         Recently, I try to study AlN with spin-orbital interaction.
> > However,there is no  N pseudopotential for relativistic calculation in
> > pwscf website.  Can anybody provide me such N pseudopotential or give
> > me some advices to get it?     Thank you in advance!
> >
>
> atomic_doc/pseudo_library/LDA/REL/N.rel-pz-rrkjus.in<http://n.rel-pz-rrkjus.in/>or
> atomic_doc/pseudo_library/PBE/REL/N.rel-pbe-rrkjus.in<http://n.rel-pbe-rrkjus.in/>
>
> Please use the one on the cvs version and let us know if it works. Note
> that ld1.x of espresso 4.0.X has a bug in the new format so you need to
> set upf_v1_format=.true. to obtain a working PP. The bug has been
> corrected in ld1.x of the cvs version.
>
> Hope this helps,
>
> Andrea
>
> > --
> > Y. C. Cheng
> > Department of Phyics
> > Nanjing University
> > Nanjing 210093
> > P. R. China
> > Tel: 86-25-83592907
> > Email: yccheng.nju at gmail.com
> >
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> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
> 34014 Trieste (Italy)               e-mail: dalcorso at sissa.it
>
>
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-- 
Y. C. Cheng
Department of Phyics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
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