[Pw_forum] Ce pseudo generation

[Gabriele Sclauzero]

Nany wrote:
> I corrected my input,but even i have some problems
> I want to generate a norm-conserving Ce pseudo with 12 valence electrons.

That's not an easy task! Being successful in generating a new good pseudo-potential is 
non-trivial in general. Furthermore this element you want to treat within DFT poses some 
problems on the reliability of the commonly used XC functionals for systems with very 
localized electrons (such as 4f). I hope you are aware of such problems. That said, I 
remember that few months ago a research group generated PAW PPs for all the lanthanides 
series, so you might want to dig into the forum archives and ask them a PAW dataset for 
Ce. Other people who worked with Ce recently might be in the group of Stefano Fabris 
(Democritos at Elettra).

GS

> 
> 
>        WARNING! Expected number of nodes:   0=     3-  2-  1, number of 
> nodes found:  1.
>        Setting wfc to zero for this iteration.
>        (This warning will only be printed once per wavefunction)
> 
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from run_pseudo : error #         1
>      Errors in PS-KS equation
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> 
> Which is the problem?
> 
> Thanks very much
> 
> Yanaris Ortega Garcia
> Phd Student
> Department of Chemistry-Physics
> University of Seville
> 
> 
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