[Pw_forum] how to create SIC PP for Zn

[Gabriele Sclauzero]

Il giorno 28/feb/2011, alle ore 17.39, sonu kumar ha scritto:

> Dear all QE users,
> 
> > i would create a pseudo file with SIC correction for Zn i have
> > prepared an input file and i have set a value for alpha parameters
> 
> I don't think that ld1 has this capability yet. From the Doc:
> 
>   Variable:       isic
> 
>   Type:           INTEGER
>   Description:    0 ... no Self-interaction correction
>                   1 ... apply Self-interaction correction
>   Default:        0 
>   Status:         only for all-electron calculation
> 
> 
> Please notice the last line.
> 
> 
> 
> Then, what is the use of having this flag for ae calculations?

Doing AE atomic calculations with SIC.


Regards,

GS

> Looking for any hint or explanation...
> 
> With kind regards,
> 
> -- 
> Sonu Kumar
> 
> Phd Student
> Physics Department
> Indian Institute of Technology 
> Delhi-110016, India
> web:-http://www.iitd.ac.in/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110228/79e3627b/attachment.htm