[Pw_forum] Other Cr pseudopotential options

[Derek Stewart]

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


-- 
################################
Derek Stewart, Ph. D.
Senior Research Associate
http://sites.google.com/site/dft4nano/
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856