[Pw_forum] Again: unable( impossible ) to generation PP with semicore states and NLCC ?

[Paolo Giannozzi]

On Oct 16, 2010, at 15:17 , sonu kumar wrote:

> I am unable  generation of PP for Cu with TM (also with rrkj  
> scheme) pseudization
> scheme [...] The most comman problem is "negative rho " problem

how can you get a "negative rho" problem with norm-conserving PPs?

> This is leading  me to think (not 100% sure through  very limited  
> experience) that
> atomic code is unable to generate pp with both NLCC and semicore  
> states

typically you need NLCC when you do not want to include semicore states.
Can you generate simpler PPs? if no, you shouldn't attempt to generate
PPs in more complex cases. Have you read the documentation on how to
generate PPs? the case of semicore state is mentioned. It is not  
trivial.

> and also loosing  my faith in atomic code.

the atomic code works, but it cannot do everything, and sometimes it  
is hard
to generate PPs.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222