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 > >
