[Pw_forum] Hello, everybody, questions about the calculation about the rare earth material Dy

[Gabriele Sclauzero]

文沈 wrote:
> Dear all,
> I am currently doing the calculation about the rare earth material Dy, 
> and since I can't find the prevailing pseudopotential for Dy, I generate 

> and if somepeople have the experience about the rare earth 
> pseudopotential calculation, please give me some
> advices about the pseudopotential generating!!

Please have a look at the forum archives. There is a post of just few days ago (maybe 
yesterday) about rare earth PAW datasets (which you may use in place of US PPs). A 
research group generated PPs (not yet tested though) for the Lanthanides series and they 
kindly agreed to make them public. See

http://www.democritos.it/pipermail/pw_forum/2009-May/012897.html

GS


> 
> Thanks a lot
> 
> 
> Wen Shen
> Ph. D  candidate
> Physics department
> Georgetown University
> 
> 
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