[Pw_forum] how to pick degauss

[shobhana at jncasr.ac.in]

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.
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
>