<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
<title></title>
</head>
<body text="#000000" bgcolor="#ffffff">
On 07/23/2010 08:37 AM, Haruhiko Dekura wrote:
<blockquote
cite="mid:9C9073ED-BFC1-443F-A90D-73C099C6BD20@cmp.sanken.osaka-u.ac.jp"
type="cite">Dear Nand
<div><br>
</div>
<div>You can integrate each PDOS files to obtain the total PDOS for
selecting orbitals by using sumpdos.x. </div>
<div><br>
</div>
<div>
<div>Below is the output of help message from sumpdos.x; </div>
<div><br>
</div>
<div>./sumpdos.x -h</div>
<div>----------------------------------------</div>
<div>USAGE: sumpdos [-h] [-f <filein>] [<file1> ...
<fileN>]</div>
<div> Sum the pdos from the file specified in input and write the
sum </div>
<div> to stdout</div>
<div> -h : write this manual</div>
<div> -f <filein> : takes the list of pdos files from
<filein> </div>
<div> (one per line) instead of command line</div>
<div> <fileM> : the M-th pdos file</div>
</div>
<div>---------------------------------------------</div>
<div><br>
</div>
<div>And see also user-guide. <br>
</div>
</blockquote>
<br>
This utility is meant for summing the PDOS from several files
(corresponding to different atoms) in order to get a single PDOS, but
does not compute any integral of the PDOS, so I don't think that's what
Nand needs.<br>
<br>
<blockquote
cite="mid:9C9073ED-BFC1-443F-A90D-73C099C6BD20@cmp.sanken.osaka-u.ac.jp"
type="cite">
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Hope this helps. </div>
<div>Haruhiko Dekura</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
<div>
<div>On 2010/07/23, at 14:47, nand wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div>
<div
style="margin: 0px; font-family: 'times new roman','new york',times,serif; font-size: 12pt;">Dear
Dr Sclauzero and PW users,<br>
Thanks for replying on my last query. Now i would like to know (as a
new user) how to integrate a particular column of PDOS file . Is there
a tool for that or is done using ones own program.<br>
</div>
</div>
</blockquote>
</div>
</div>
</blockquote>
<br>
I think there's no such utility in the QE package, but if the energy
grid is dense enough you can use the very simple rectangle method
(that's what is used in PP/dos.f90 for integrating the DOS, for
instance). <br>
You can test the accuracy by looking how the integral converges when
the energy step is reduced, obviously (should be O(deltae^2) ).<br>
If you want something more precise you may need to refer to some
numerical analysis textbook or to the old good Numerical Recipes, that
used to be available online, for instance.<br>
<br>
GS<br>
<br>
<blockquote
cite="mid:9C9073ED-BFC1-443F-A90D-73C099C6BD20@cmp.sanken.osaka-u.ac.jp"
type="cite">
<div>
<div>
<blockquote type="cite">
<div>
<div
style="margin: 0px; font-family: 'times new roman','new york',times,serif; font-size: 12pt;">Thanking
you in advance.<br>
<br>
Nand Rana<br>
Ranchi University.<br>
India<span class="Apple-converted-space"> </span><br>
</div>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a moz-do-not-send="true" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a moz-do-not-send="true"
href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</div>
</blockquote>
</div>
<br>
</div>
<pre wrap="">
<fieldset class="mimeAttachmentHeader"></fieldset>
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
</pre>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
</pre>
</body>
</html>