<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div><div><br></div><div><div><div>Il giorno 27/lug/2011, alle ore 23.34, Tram Bui ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"><div>Dear Gabriele,</div>
<div> Sorry for the unclear question. So let say if I found a "p" state from the pdos calculation of my interstitial defected cell. </div></blockquote><div><br></div><div>Your question is still not completely clear to me. How can you speak of "p" state when the atom is in the solid. I guess that the p states could mix with s,d,... states, unless symmetry forbids it. Also, you should be sure that the state is localized on the interstitial.</div><br><blockquote type="cite"><div>Is it possible to find the occupancy of that "p state"?</div></blockquote><div><br></div>In principle you could just try to integrate the corresponding peak of the PDOS up to the Fermi energy. But I'm not sure this will give what you have in mind (which I cannot know, by the way).</div><div><br></div><div>I guess it would be easier and more precise by using Wannier functions, but I've got no experience with that technique so far.</div><div><br></div><div><br></div><div>GS</div><div><br></div><div><br><blockquote type="cite">
<div> </div>
<div>Regards,</div>
<div>Tram</div>
<div><br> </div>
<div class="gmail_quote">On Tue, Jul 26, 2011 at 2:01 AM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br>
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<div>Il giorno 25/lug/2011, alle ore 21.00, Tram Bui ha scritto:</div>
<div class="im"><br>
<blockquote type="cite">Dear Everyone,
<div> From the PDOS calculation (projwfc.x), can we find the occupancy of the state? </div></blockquote>
<div><br></div></div>
<div>Which state?</div>
<div class="im"><br>
<blockquote type="cite">
<div>Also, can we run for ionization energy calculation from pdos?</div></blockquote>
<div><br></div></div>
<div>Never heard so. To compute ionization energies you need energies, not pdos.</div>
<div><br></div>
<div><br></div>
<div>GS</div><br>
<blockquote type="cite">
<div class="im">
<div><br></div>
<div>Regards,</div>
<div><br>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br><br></div></div>_______________________________________________<br>
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<div><span style="FONT-STYLE: italic; COLOR: rgb(126,126,126); FONT-SIZE: 16px"><br>§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div>
<div><font color="#7e7e7e"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span></div><br></font></div><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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<a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br><br>
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