[Pw_forum] Nitrogen PP for spin-orbital interaction calculation

Dal Corso Andrea dalcorso at sissa.it
Wed Apr 1 09:14:43 CEST 2009

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 or

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,


> -- 
> 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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