[Pw_forum] pseudo potential generation problem

[yumin qian]

Thanks for you reply ,I am reading the notes of pseudopotential generation
in the atomic_doc folder
  I thank I need some detailed understanding about pseudopotential
generation ,
 Many Thanks It's very kind of you .

2008/12/15 Paolo Giannozzi <giannozz at democritos.it>

> yumin qian wrote:
>
> >      from run_pseudo : error #         1
> >      Errors in PS-KS equation
> > I don't know  what cause this error.
>
> nor do I, but what I know for sure that it is quite difficult
> to get a pseudopotential right even with reasonable generation
> parameters. With unreasonable parameters like these:
>
> > 5P  2  1  0.00  0.00  2.20  3.40  0.00
> > 5S  1  0  2.00  0.50  2.10  2.60  0.00
>
> it is close to impossible.
> [ Rc=2.10 and 2.20 are unreasonably small for orbitals whose maximum
>  is located at 3.6690 and 4.8303 a.u. respectively; 2.60 and 3.40 are
>  for UltraSoft pseudization and are ignored with option iswitch=2,
>  i.e. Norm Conserving pseudization with multiple projectors per
>  angular momentum; in this case equivalent to iswitch=1, since there
>  is just one projector per angular momentum above.]
> In general, it is close to impossible to produce a pseudopotential
> without some understanding of how the generation procedure works,
> and some care in preparing input data (for which a rather detailed
> documentation exists)
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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-- 
Sincerely Y. M. Qian
Lab.of Condensed Matter Theory and Materials Computation
Institute of Physics
Chinese Academy of Sciences
Tel:  + 8610 8264 9147
E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603   Beijing 100190
China
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