[Pw_forum] J-average
Stefano Baroni
baroni at sissa.it
Tue Jan 18 16:25:11 CET 2005
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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