[Pw_forum] ODP: Sulfur, Nitrogen, Chlorine PBE Norm-Conserving PP

["Kacper Drużbicki"]

The problem have been solved by Emine Kucukbenli, who linked me to pslibrary project in qe-forge. 

Just to summarize and educate newbies like me:

http://qe-forge.org/projects/pslibrary/

I also got the needed pseudos from the abinit page:

http://www.abinit.org/downloads/psp-links/pseudopotentials

Thank you very much!

Casper



Definitely it's a great library. Did not know about it. I found all the data I needed. I looked for NC pseudos due to some ph.x restrictions. Besides, I wanted to get PBE NC, and the sulfur pseudo with D orbitals included.
I also found the needed data at abinit webpage, but the one for Sulfur does not include D states, which are IMO important in structural studies of sulfur including organic compounds.

I also found BLYP norm conserving pps at QE page. However, I performed some benchmark for the compound I study, within isolated molecule approach. As a result I found that PBE works as good as B3LYP in the prediction of vibrational spectra in this case, and also works well with CASTEP and DMOL3, while BLYP delivered the worst results, along with OLYP and LDA.

Thank you!

With the best wishes,
Casper


Kacper Drużbicki,
Faculty of Chemistry,
Department of Chemical Physics,
Jagiellonian University,
Ingardena Street 3, 30-060 Kraków, Poland
phone: +48 12 6632265

----- Wiadomość oryginalna -----
Od: "Kacper Drużbicki" <kacper.druzbicki at uj.edu.pl>
Data: Niedziela, Wrzesień 11, 2011 6:16 pm
Temat: [Pw_forum] Sulfur, Nitrogen, Chlorine PBE Norm-Conserving PP
Do: pw_forum at pwscf.org


> Dear QE users,
> 
> I hope that you wouldn't mind if I ask does anybody know any source of 
> PBE Norm-Conserving PP for Sulfur, Nitrogen and Chlorine? I cannot 
> found them anywhere. I would appreciate if someone could share them 
> with me...
> 
> With kind regards,
> Casper 
> 
> Kacper Drużbicki,
> Faculty of Chemistry,
> Department of Chemical Physics,
> Jagiellonian University,
> Ingardena Street 3, 30-060 Kraków, Poland
> phone: +48 12 6632265
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