Thank you madam<br> i will look into the references you provided still if i have doubts i will meet one of your students.<br><br><div class="gmail_quote">On Mon, Sep 7, 2009 at 2:47 PM, <span dir="ltr"><<a href="mailto:shobhana@jncasr.ac.in">shobhana@jncasr.ac.in</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear U. Saibabu,<br>
<br>
To get answers to your questions about smearing, I can suggest a few things:<br>
<br>
1) Read Chapter 4 of Nicola Marzari's PhD thesis, available at<br>
<a href="http://quasiamore.mit.edu/phd" target="_blank">http://quasiamore.mit.edu/phd</a><br>
<br>
2) Read previous forum postings, e.g., by Nicola Marzari on Jan 17 2008.<br>
<br>
3) Look at my lecture slides, posted on<br>
<a href="http://www.quantum-espresso.org/wiki/index.php/QESB09" target="_blank">http://www.quantum-espresso.org/wiki/index.php/QESB09</a><br>
click on the slides for lecture 2 on the first day.<br>
<br>
4) Travel the 10 km from IISc to JNC (you can take the JNC bus, timetable<br>
available on web) and come and ask one of my students to explain it to<br>
you!<br>
(Notice that I am wickedly volunteering their time, not mine....)<br>
<br>
Shobhana<br>
<br>
> Message: 1<br>
> Date: Mon, 7 Sep 2009 12:05:44 +0530<br>
> From: udayagiri sai babu <<a href="mailto:udayagiri3@gmail.com">udayagiri3@gmail.com</a>><br>
> Subject: [Pw_forum] choosing degauss value<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <<a href="mailto:d3964cb10909062335i7aeb0909vf8585cbdfbe98fac@mail.gmail.com">d3964cb10909062335i7aeb0909vf8585cbdfbe98fac@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="iso-8859-1"<br>
><br>
> Dear all<br>
> can somebody tell me how to choose a correct degauss value for an SCF<br>
> calculation and also the physics behind it.<br>
><br>
> --<br>
> U.Saibabu<br>
> PhD student,<br>
> Deformation mechanisms modeling group,<br>
> Materials engineering department,<br>
> IISc Bangalore,<br>
> India.<br>
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</blockquote></div><br><br clear="all"><br>-- <br>U.Saibabu<br>PhD student,<br>Deformation mechanisms modeling group,<br>Materials engineering department,<br>IISc Bangalore,<br>India.<br><br>