[Pw_forum] J-average

[Stefano Baroni]

This is because you are attempting a non-relativisic calculation (i.e.  
without explicit account of spin-orbit effects) using a relativistic  
potential. In order to do so, the program would have to perform an  
appropriate average of the potential corresponding to different j  
channels, which is not yet implemented. I do not know whether the  
version of the code that is available on the web already allows to do  
spin-orbit calculations. If this is the case, then you have to use the  
spin-orbit option to utilize that potential. If not, just wait the next  
release of the code. Hope this helps. Regards - Stefano

On Jan 18, 2005, at 8:10 AM, Sergey Lisenkov wrote:

> Dear PWscf authors,
>
> I got from atomic_doc directory the file for Pt in fully relativistic  
> mode. But it seems I could not use it:
>
>
> Current dimensions of program pwscf are:
>      ntypx =10   npk =40000  lmax = 3
>      nchix = 6  ndmx = 2000  nbrx =14 nqfx = 8
>
>   
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%%%%%
>      from setup : error #         1
>      US j-average not yet implemented
>   
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%%%%%
>
>
> Am I right?
>
>  Sergey
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>
---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528  
(fax)

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