[Pw_forum] (no subject)

[Vo, Trinh (388C)]

Hi Lan,

Thanks for your message.  I actually like to read the code to see how it is calculated.  However, from what you said, I can trace back where it is.  Also, I am still curious what the subroutine vacuum_level( x0, zion ) in the " makov_payne.f90" is used for ?

Thanks,

Trinh

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of lan haiping
Sent: Friday, July 24, 2009 5:15 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] (no subject)

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<mailto: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<mailto:lanhaiping at gmail.com>, hplan at pku.edu.cn<mailto:hplan at pku.edu.cn>
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