[Pw_forum] H-L Pseudopotential generation:Reg

[Ari P Seitsonen]

Dear A Suresh,

   You could easily take an existing input file for the atomic code 
('ld1.x') for the elements that you want - for example from the PSLibrary 
- and just change the exchange-correlation functional to the one you want; 
seen in <QEROOT>/Modules/funct.f90:

   !              "hl"     Hedin-Lunqvist                 icorr=6

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Mon, 23 May 2016, Suresh A wrote:

> Respectected Sir/Friends,
>           I would like to do band structure calculation for tio2 with Hedin-Lundquist exchange-correlational pseudopotential.
> Can one get from other sources or produce via ATOM package?
>                             Thank You
>                             
>                   With Regards,
> A.Suresh,
> Research Scholar,
> Madurai Kamaraj University,
> Madurai.
> 
>