[Pw_forum] How to plot the potential curve during pseudopotential generation?

2012-04-04 Thread 陶鹏 
And sorry for another question, is it possible to visualize the potential curve 
of each orbit?


> --
> ???: "Lorenzo Paulatto" 
> : 2012?4?4? ???
> ???: pw_forum at pwscf.org
> ??: 
> ??: Re: [Pw_forum] How to plot the potential curve during pseudopotential 
> generation?
> 
> I'm not 100% sure I understaood what you need, but if it is the pseudized  
> local potential, it will be stored in file_screen if you set it.
> 
> The file contains 5 columns:
> #   n, r(n),   aeloc(n),   psloc(n),   pscharge(n)
> 
> bests
> 
> 
> 
> On Wed, 04 Apr 2012 12:58:36 +0200, ??  wrote:
> 
> > Dear all,
> >
> > When I am using the ld1.x to generate a pseudopotential, I want to plot  
> > the potential curve (pseudo V-r curve) to see how it fitting the  
> > all-electron case. However, I cannot find any file containing such  
> > potential. And could you guide me how to find it? Thank you very much?
> >
> > Warmest regards,
> >
> > Plato Tao
> >
> >
> >
> > --
> > ---
> > PH.D. candidate Peng Tao
> > Magnetism and Magnetic Materials Division
> > National Laboratory for Material Science
> > Institute of Metal Research, Chinese Academy of Sciences
> > Phone  +86-024-83978751
> > ---
> >
> >
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> -- 
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
> ___
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--
---
PH.D. candidate Peng Tao 
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone  +86-024-83978751
---

[Pw_forum] How to plot the potential curve during pseudopotential generation?

2012-04-04 Thread GAO Zhe 
The one you need may be in the name of ld1ps.wfc, you can draw it by gnuplot or 
xmgrace.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 



At 2012-04-04 18:58:36,"??"  wrote:
>Dear all,
>
>When I am using the ld1.x to generate a pseudopotential, I want to plot the 
>potential curve (pseudo V-r curve) to see how it fitting the all-electron 
>case. However, I cannot find any file containing such potential. And could you 
>guide me how to find it? Thank you very much?
>
>Warmest regards,
>
>Plato Tao
>
>
>
>--
>---
>PH.D. candidate Peng Tao 
>Magnetism and Magnetic Materials Division
>National Laboratory for Material Science
>Institute of Metal Research, Chinese Academy of Sciences
>Phone  +86-024-83978751
>---
>
>
>
>
>___
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
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[Pw_forum] How to plot the potential curve during pseudopotential generation?

2012-04-04 Thread 陶鹏 
Dear all,

When I am using the ld1.x to generate a pseudopotential, I want to plot the 
potential curve (pseudo V-r curve) to see how it fitting the all-electron case. 
However, I cannot find any file containing such potential. And could you guide 
me how to find it? Thank you very much?

Warmest regards,

Plato Tao



--
---
PH.D. candidate Peng Tao 
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone  +86-024-83978751
---

[Pw_forum] How to plot the potential curve during pseudopotential generation?

2012-04-04 Thread Lorenzo Paulatto 
On Wed, 04 Apr 2012 14:02:57 +0200, ??  wrote:

> And sorry for another question, is it possible to visualize the  
> potential curve of each orbit?

I'm not sure what you mean: all the orbitals have the same local  
potential. In additions there are non-local projectors ("beta"), but they  
cannot really be considered "potential curves".

bests

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

[Pw_forum] How to plot the potential curve during pseudopotential generation?

2012-04-04 Thread Lorenzo Paulatto 
I'm not 100% sure I understaood what you need, but if it is the pseudized  
local potential, it will be stored in file_screen if you set it.

The file contains 5 columns:
#   n, r(n),   aeloc(n),   psloc(n),   pscharge(n)

bests



On Wed, 04 Apr 2012 12:58:36 +0200, ??  wrote:

> Dear all,
>
> When I am using the ld1.x to generate a pseudopotential, I want to plot  
> the potential curve (pseudo V-r curve) to see how it fitting the  
> all-electron case. However, I cannot find any file containing such  
> potential. And could you guide me how to find it? Thank you very much?
>
> Warmest regards,
>
> Plato Tao
>
>
>
> --
> ---
> PH.D. candidate Peng Tao
> Magnetism and Magnetic Materials Division
> National Laboratory for Material Science
> Institute of Metal Research, Chinese Academy of Sciences
> Phone  +86-024-83978751
> ---
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05