[Pw_forum] how to pick degauss

[udayagiri sai babu]

Thank you madam
 i will look into the references you provided still if i have doubts i will
meet one of your students.

On Mon, Sep 7, 2009 at 2:47 PM, <shobhana at jncasr.ac.in> wrote:

> Dear U. Saibabu,
>
> To get answers to your questions about smearing, I can suggest a few
> things:
>
> 1) Read Chapter 4 of Nicola Marzari's PhD thesis, available at
> http://quasiamore.mit.edu/phd
>
> 2) Read previous forum postings, e.g., by Nicola Marzari on Jan 17 2008.
>
> 3) Look at my lecture slides, posted on
> http://www.quantum-espresso.org/wiki/index.php/QESB09
> click on the slides for lecture 2 on the first day.
>
> 4) Travel the 10 km from IISc to JNC (you can take the JNC bus, timetable
> available on web) and come and ask one of my students to explain it to
> you!
> (Notice that I am wickedly volunteering their time, not mine....)
>
> Shobhana
>
> > Message: 1
> > Date: Mon, 7 Sep 2009 12:05:44 +0530
> > From: udayagiri sai babu <udayagiri3 at gmail.com>
> > Subject: [Pw_forum] choosing degauss value
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID:
> >       <d3964cb10909062335i7aeb0909vf8585cbdfbe98fac at mail.gmail.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Dear all
> > can somebody tell me how to choose a correct degauss value for an SCF
> > calculation and also the physics behind it.
> >
> > --
> > U.Saibabu
> > PhD student,
> > Deformation mechanisms modeling group,
> > Materials engineering department,
> > IISc Bangalore,
> > India.
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-- 
U.Saibabu
PhD student,
Deformation mechanisms modeling group,
Materials engineering department,
IISc Bangalore,
India.
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