[Pw_forum] PP with semi-core states

[Miguel Martínez]

Dear Luca,

There are a few examples of that in the standard package. The paw
library has three such cases: N,a Li and Pd, available at:
espresso-4.2.1/atomic_doc/paw_library/input

Note that, as far as I know, the Li-1s example doesn't currently work
and that the Pd isn't strictly speaking an example with semicore
electrons. As another example, I submitted a 9-electron Cs pseudo input
to the mailing list not so long ago.

For your second question, I suppose you could do so, but you'll
probably lose a lot of accuracy modelling two states separated by a few
eV from a single reference energy. A glance at the logarithmic
derivatives should give you a hint.

Finally, don't despair if you find generating a pseudo with semicore
electrons difficult. It *is* difficult.

Regards,

Miguel

On Wed, 22 Sep 2010 10:10:08 -0400 elbuesta at icqmail.com wrote:
> 
>  Dear users, 
> 
> We are tying to build a PP for Cu with 19 electrons in the valence
> using the ld1 code. We would like to know:
> 
> 1) Is there an input example using semi-core states where two of the
> wavefunctions that we have to pseudize have the same angular momenta,
> like 3s and 4s? 1) Could we generate with ld1 a single-projector PP
> for the last case?
> 
> Thanks,
> Luca Sementa and Fabio Negreiros
> IPCF - CNR, Pisa  - Italia
> 
> 


-- 
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Dr. Miguel Martinez Canales
   Department of Physics & Astronomy
   University College London
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Fax:  +44 207 679 0595
Tlf:  +44 207 678 3476
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