[Pw_forum] Pseudopotential for Yb

[Vo, Trinh (388C)]

Dear Paolo,

Thank you very much! (It does not seem very encouraging to work on this
materials.  :-(. ) 

Trinh 


On 1/17/10 12:06 PM, "Paolo Giannozzi" <giannozz at democritos.it> wrote:

> 
> On Jan 16, 2010, at 3:00 , vtmtrinh at caltech.edu wrote:
> 
>> I would like to generate an ultrasoft potential for Yb, but I am
>> not sure
>> if it is good to use USPP for such a heavy atom with QE. If I use
>> NC I may
>> end up to use very high Ecut. I appreciate if you could give me some
>> recommendation for this.
> 
> For rare earths, USPP are hard to generate; NCPP are hard to use.
> Moreover the shortcomings of DFT turn out more often than not with
> rare earths. This has been discussed many times in this forum.
> 
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
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