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I think projwfc.x should be used to calculated the pdos. Then you
could get the individual contribution of certain orbital.<br>
<br>
hope helps.<br>
<br>
vega <br>
<br>
On 09/04/10 18:04, barfi koa wrote:
<blockquote
cite="mid:AANLkTinxTwCV=gB4etZtNwXMDHNWKfgqU5Sah__1NrRM@mail.gmail.com"
type="cite"><br>
<div class="gmail_quote">Dear PWScf Users<br>
<br>
In example 01 and 05, there are some input files for calculating
the band structure of silicon that I ran them and drew the band
structure successfully. But I can not find any information about
orbitals (1s, 2s, 2p, ...) in the output files to ascribe them
to the bands. How can I find the atomic orbital or molecular
orbital origin of each bands by Quantum Espresso. Many Thanks<br>
<br>
<span style="color: rgb(51, 51, 51);">Truly Yours</span><br
style="color: rgb(51, 51, 51);">
<font color="#888888"><span style="color: rgb(51, 51, 51);">Koa</span><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
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<br>
<div class="moz-signature">-- <br>
<p><font color="black">
================================================<br>
Vega Lew ( weijia liu)<br>
Graduate student<br>
State Key Laboratory of Materials-oriented Chemical
Engineering<br>
Nanjing University of Technology, 210009, Nanjing, China<br>
***************************************************************<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>
Office: Room A705, Technical Innovation Building,<br>
Xinmofan Road 5#, Nanjing, China<br>
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