[Pw_forum] Generating ultra soft pseudopotential

[Tram Bui]

Dear Everyone,
     I'm trying to complete my process of generating the Cesium PP
(extremely hard for a total new and have no experience with QE like me!!!).
So far I have been helped with many other issues, and I'm very much getting
there. I still have couple more questions and hope you can spare me some
time to help me out. my questions are :
 -------the number of logarithmic derivatives to be calculated, the "nld"
value, how does it determine?
--------Angular momentum of the local channel, the "lloc" value, how does it
determine?
 my atom is : Cs with electron config. [Xe] 6s1, and i'm doing ultra-soft
PP. I have checked and it does have the bound state on the p orbital. so I
guess my electron config. should be "[Xe] 6s1 6p-1 ".

I appreciate any input you have for me!
Tram Bui

On Tue, Apr 5, 2011 at 3:42 PM, Tram Bui <trambui at u.boisestate.edu> wrote:

> Dear Folks,
>      I'm trying to build an input file for generating the Cs
> pseudopotential. when I run the ld1.x on my input file. I got an error
> message saying that i'm using the wrong core. would you help me with extra
> information of where I can find the help for how to choose the right core
> for some atoms such as in my case it is Cs.
>
> Thank you very much,
>
> Tram Bui
>
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
>
>


-- 
Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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