[Pw_forum] how to create SIC PP for Zn

[Gabriele Sclauzero]

Il giorno 28/feb/2011, alle ore 10.33, patriot pershing ha scritto:

> dear all
> 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

alpha parameters?

> but
> the ld1.x program don't work

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.



> so if any one has a suggestion please inform me

Yes, please sign your emails and put your affiliation. Thanks.


HTH

GS

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

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