[Pw_forum] Re. pseudopotential for K

[Miguel Martínez]

Actually, the system you are interested in is fundamental when
determining how to generate the pseudopotential. Maybe, and just maybe,
it could be enough for you to consider a 4s1 pseudo with nlcc. However,
especially if you're interested in high pressure, you may have to
include semicore electrons, with the additional performance penalty
that implies. 

So next time you ask for a PP to be given to you, perhaps you should
mention what kind of PP you want.

Regards,

Miguel 

On Tue, 23 Mar 2010 09:35:22 +0100 Prasenjit Ghosh
<prasenjit.jnc at gmail.com> wrote:
> 2010/3/23 shoutian sun <sunshoutian168 at yahoo.com.cn>:
> > Hi PRASENJIT GHOSH,
> >
> > You can generate your own pp with the code of uspp736.
> > This code can be download freely from the fallowing site:
> > http://www.physics.rutgers.edu/~dhv/uspp/
> >
> > The pp generation input files for K is not so good, however
> > you can modifiy and test them. Most of uspp are generate by
> > this code which can be easily found in QE pp library.
> >
> > You can generate the uspp form for pwscf.
> >
> 
> Dear sun,
> 
> thanks for your message......
> 
> I managed to generate the pp....and it seems to work fine for my
> system.
> 
> Prasenjit
> 


-- 
----------------------------------------
Dr. Miguel Martinez Canales
   Department of Physics & Astronomy
   University College London
   Gower Street, London, WC1E 6BT (UK)
Fax:  +44 207 679 0595
Tlf:  +44 207 678 3476
----------------------------------------

 "If you have an apple and I have an apple and
 we exchange these apples then you and I will
 still each have one apple. But if you have an
 idea and I have an idea and we exchange these
 ideas, then each of us will have two ideas."

 George Bernard Shaw