[Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration

[Ari P Seitsonen]

Dear Harshit Bharti,

   What do you mean with "wrong pseudo potential for 3d orbital"? Please 
provide more information, about your input and why you say that the pseudo 
potential is "rong"? It is possible to generate a pseudo potential in the 
neutral or an ionised configuration; actually Si is one of the easiert 
elements to create a pseudo potential for.

     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 Fri, 16 Jun 2017, harshit bharti wrote:

> Dear all,
> 
> SInce the last few days, I have been trying to produce pseudo wave function for Silicon in the ground
> state. However, I am always getting wrong pseudopotential for 3d orbital.
> I have found out via some research papers and books that the configuration used for Silicon is in
> excited state.
> It would be a pleasure if I could get more information about the ground state pseudopotential generation
> of silicon especially the 3d orbital.
> 
> Thanking you
> 
> Yours sincerely,
> Harshit Bharti
> Visvesvaraya National Institute of Technology,
> Nagpur
> 
>