[Pw_forum] Calculation of the dielectric tensor for PAW+Spin-Orbit (non-magnetic)

[Andrea Dal Corso]

Nobody seriously checked this case so far, and you have to consider this
option still very experimental.

Andrea

On Fri, 2013-02-08 at 20:54 +0900, H. Lee wrote:
> I have calculated the dielectric tensor using ph.x for the case of PAW
> pseudopotential with spin-orbit interaction (non-magnetic) and
> obtained the results.
> 
> 
> After calculation, I have found the comments in the header of
> phonon.f90 file as follows:
> 
> 
>   ! ... Presently implemented:
> 
>                                           
> ...
>                                                        
>   ! ... dielectric constant       NC [5], US [5], PAW [3]
> 
>                                          
>   ! ... born effective charges    NC [5], US [5], PAW [3]
> 
>                                          
> ...
>                                                                   
>   !
> 
>                                          
>   ! NC = norm conserving pseudopotentials
> 
>                                          
>   ! US = ultrasoft pseudopotentials
> 
>                                          
>   ! PAW = projector augmented-wave
> 
>                                           
>   ! [1] LDA,
> 
>                                           
>   ! [2] [1] + GGA,
> 
>                                           
>   ! [3] [2] + LSDA/sGGA,
> 
>                                           
>   ! [4] [3] + Spin-orbit/nonmagnetic,
> 
>                                          
>   ! [5] [4] + Spin-orbit/magnetic (experimental when available)       
> 
> 
> Do they mean that my results for dielectric tensor and born effective
> charges are not meaningful?
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
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