[Pw_forum] (no subject)

[lan haiping]

Hi, Trinh :

I think you should use  the postprocessing code of QE, pp.x . Just looking
through its document,  you can set plot_num =11 to get the potential
distribution of your system.   While, to further obtain the vacuum level,
you need perform  macroscopic average over the static potential, which can
be achieved by average.x routine. And You will find a constant value at
certain vacuum region for this quantity, which is the so-called vacuum
level.

A simple way to get through this issue,  i think , is to play with the
example  supplied  in $QE/examples/WorkFct_example.


Regards,

On Sat, Jul 25, 2009 at 8:00 AM, Vo, Trinh (388C) <trinh.vo at jpl.nasa.gov>wrote:

>  Dear PWSCF Users,
>
>
>
> I am looking for part of the code that computes the vacuum level.  Could
> any of you  tell me where it is in the QE package.  I see in  the subroutine
> ” makov_payne.f90”, there is a subroutine called “vacuum_level( x0, zion
> )”.   I briefly looked at it, the result would be printed out as  “corrected
> vacuum level”, so I am not sure if it is the right one.
>
>
>
> Thank you,
>
>
>
> Trinh Vo
>
>
>
> JPL/CalTech
>
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>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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