<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Gabriele <br><div><div>On 2010/07/23, at 17:08, Gabriele Sclauzero wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">
<div text="#000000" bgcolor="#ffffff"><blockquote cite="mid:9C9073ED-BFC1-443F-A90D-73C099C6BD20@cmp.sanken.osaka-u.ac.jp" type="cite"><div><br>
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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>
</div></blockquote><div>Now I understand what Nand really ask, by your pointing. I think you are right. </div><div>Thank you very much. </div><div><br></div><div>and, sorry for Nand. </div><div><br></div><div><br></div><div>Best Regards. </div><div>Haruhiko Dekura</div><div><br></div><div><br></div><blockquote type="cite"><div text="#000000" bgcolor="#ffffff"><blockquote cite="mid:9C9073ED-BFC1-443F-A90D-73C099C6BD20@cmp.sanken.osaka-u.ac.jp" type="cite"><div><font class="Apple-style-span" color="#000000"><br></font>
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<div>On 2010/07/23, at 14:47, nand wrote:</div>
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<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>
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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">
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<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>
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<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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