[Pw_forum] Generating ultra soft pseudopotential

Emine Kucukbenli kucukben at sissa.it
Sat Apr 16 12:00:04 CEST 2011

Quoting Tram Bui <trambui at u.boisestate.edu>:

> 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?

that it is an unbound state

>   - Also in the same directory, what are/is the reason(s) for matching the
> "pseudo logarithmic derivative" with the "all-electron logarithmic
> derivative" plot.
you know that the pseudowavefunctions match all electron ones beyond  
core radii for the generation energy. log. der. is a way to check  
whether this matching behavior is valid not just for the generation  
energy but for a range..
if log. der. match, you can probably use that pseudo in other energy  
ranges,systems as well (it is transferable).. also it is one of the  
things to look at while hunting ghost states..spikes in pseudo log.  
der. that dont conrrespond to all electron ones means you have a ghost  

emine kucukbenli , phd student, sissa, italy

> 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

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