[Pw_forum] Generating ultra soft pseudopotential

[Tram Bui]

Dear Everyone,
      From the lecture on July 25 2009
http://media.quantum-espresso.org/santa_barbara_2009_07/index.php, there is
an example file where the Si was used to demonstrate the step by step for
generating the pseudopotential. And I have some follow up questions based on
that file as follow :
  - In the FOURTH directory, the Si configuration is defined as :' [ Ne] 3s2
3p2 3d-1' , what does it mean by having "-1" for 3d orbital in this case?
  - Also in the same directory, what are/is the reason(s) for matching the
"pseudo logarithmic derivative" with the "all-electron logarithmic
derivative" plot.

Best regard,
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110415/f6bc14fa/attachment.html>