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<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>Hi
Lan,<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>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 </span>vacuum_level( x0, zion ) in the “ makov_payne.f90”
is used for ? <o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Thanks,<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Trinh<o:p></o:p></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'><o:p> </o:p></span></p>
<div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in'>
<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span
style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>
pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <b>On Behalf Of </b>lan
haiping<br>
<b>Sent:</b> Friday, July 24, 2009 5:15 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] (no subject)<o:p></o:p></span></p>
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<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal style='margin-bottom:12.0pt'>Hi, Trinh :<br>
<br>
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.<br>
<br>
A simple way to get through this issue, i think , is to play with the
example supplied in $QE/examples/WorkFct_example.<br>
<br>
<br>
Regards,<o:p></o:p></p>
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<p class=MsoNormal>On Sat, Jul 25, 2009 at 8:00 AM, Vo, Trinh (388C) <<a
href="mailto:trinh.vo@jpl.nasa.gov">trinh.vo@jpl.nasa.gov</a>> wrote:<o:p></o:p></p>
<div>
<div>
<p>Dear PWSCF Users,<o:p></o:p></p>
<p> <o:p></o:p></p>
<p>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. <o:p></o:p></p>
<p> <o:p></o:p></p>
<p>Thank you,<o:p></o:p></p>
<p> <o:p></o:p></p>
<p>Trinh Vo<o:p></o:p></p>
<p> <o:p></o:p></p>
<p>JPL/CalTech<o:p></o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'><br>
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<p class=MsoNormal><br>
<br clear=all>
<br>
-- <br>
Hai-Ping Lan <br>
Department of Electronics ,<br>
Peking University , Bejing, 100871<br>
<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a
href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><o:p></o:p></p>
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