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

[sonu kumar]

Thank you Prof.  Paolo Giannozzi for your reply.

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

negative rho problem is (must be) with USPP while pseudizing the q
functions.
i am sorry for the incomplete info.

>typically you need NLCC when you do not want to include semicore states.
sometimes we may need both semicore and NLCC like in magnetic properties and
lattice
dynamics of complex oxides(in which an atoms  have different environments
depending upon its site symmetry). Anyone having experience  in this regard
can
support my argument.

>Can you generate simpler PPs?
 Yes,Sir.

>Have you read the documentation on how to
>generate PPs?

very well sir.


>the case of semicore state is mentioned. It is not
>trivial.

I am optimistic and will be able to generate required PP.

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

thank you for keeping my faith in atomic code.



with kind regards,
Sonu

IITD
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20101018/289307dd/attachment.html>