[Pw_forum] RE : Other Cr pseudopotential options

BARRETEAU Cyrille cyrille.barreteau at cea.fr
Thu Jun 6 08:07:07 CEST 2013

Thank you Derek for answering faster than me:-)
To be fair, the pseudopotential for Cr and Fe have been mainly developed by my colleague Chu Chun Fu from CEA.
The first paper that you mention was a careful check of the pseudo from an LCAO code (Siesta) and a PW code (QE).
We have later on done a series of calculations on Fe-Cr alloys using these pseudo and were quite satisfied by the result.
	Phys. Rev. B 83, 214103 (2011). 
        Phys. Rev. B 84, 155402 (2011). 
       J. Phys.: Condens. Matter 25 146002 (2013). 

However any pseudo has its own limitation... 


Cyrille Barreteau
CEA Saclay, IRAMIS, SPCSI, Bat. 462
91191 Gif sur Yvette Cedex, FRANCE
phone:    +33 (0)1 69 08 29 51 / +33 (0)6 47 53 66 52
fax :       +33 (0)1 69 08 84 46
email:     cyrille.barreteau at cea.fr
Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/

De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Ben Palmer [benpalmer1983 at gmail.com]
Date d'envoi : mercredi 5 juin 2013 17:15
À : PWSCF Forum
Objet : Re: [Pw_forum] Other Cr pseudopotential options

Dear Derek,

Thank you, I will email Cyrille and will download and read their paper
and will report back shortly.

All the best,


> Dear Giuseppe and Ben,
> I did some work last year looking at a rhombohedral Cr3Al crystal
> structure.  For both Cr.pbe-sp.van.UPF and Cr.pw91-sp-van.UPF, I had
> difficulty getting accurate results that matched additional calculations
> I did using all electron approaches (full potential LMTO and KKR).
> However, Cyrille Barreteau at CEA-Saclay recently developed some Cr
> pseudopotential and PAW files that you may want to consider.  For my
> work, the ultrasoft pseudopotential ended up doing a better job then the
> pseudopotentials note above for bulk Cr.  His group also provides some
> nice comparisons with LCAO methods and details on their construction in
> the following paper:
> "Structure and magnetism of bulk Fe and Cr: from plane waves to LCAO
> methods", J. Phys. Condens. Matt, 22, 295502 (2010).
> http://http://dx.doi.org/10.1088/0953-8984/22/29/295502
> If you are interested, please contact Cyrille to find out more info on
> the pseudopotentials.
> Best regards,
> Derek

Pw_forum mailing list
Pw_forum at pwscf.org

More information about the users mailing list