[Pw_forum] Generating ultra soft pseudopotential

[Gabriele Sclauzero]

Dear Tram Bui,

Il giorno 21/apr/2011, alle ore 00.25, Tram Bui ha scritto:

> 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!!!).

Have you tried with those available on the internet, before trying to generate it by yourself?

> 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? 

You determine. In principle it depends on how many angular momenta you include in the non-local part of the PP (i.e., if you include s and p, then choose nld=1, if you include also d then you need nld=2, ...). This does not influence the final PP data, but it helps you to understand if your PP is a good one or not.

> --------Angular momentum of the local channel, the "lloc" value, how does it determine?

You determine. This flag is used to select how the local part of the PP is built (either from the smoothed all-electron KS potential - the default - or from a smoothed KS wavefunction - if lloc>=0). Different choices are possible here, it is not easy to give a general advice (you might have a look into Paolo's notes, there should be something:
http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf)

>  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 ".

What about 5d and 4f?


Regards


GS

> 
> 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,

P.S.: of course this forum is quite friendly and informal, but maybe not to this point :)

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

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