[Pw_forum] RE : Other Cr pseudopotential options

[Ben Palmer]

Dear Cyrille,

I'm just waiting for the simulation to finish with the pp you sent me, 
and I will look at your other papers now.  I just wondered, were the 
pseudopotentials created with the QE atomic code?  Thank you for your help.

All the best,

Ben

> 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
>
> -----------------------------------------------------------------------------------------------------------
> 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,
>
> Ben
>
>
>
>> 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
>>
>>
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