[Pw_forum] Other Cr pseudopotential options

[Ben Palmer]

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
>
>