<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#ffffff">
Dear Alvaro,<br>
<br>
if you are doing a calculation for an isolated molecule (with a
single k-point), then the code should print the HOMO and the LUMO
levels at the end of the SCF loop. If I understand well, the SOMO is a
singly occupied HOMO, hence your molecule is magnetic. If you fix the
total magnetization then your calculation should converge without using
the broadening of occupations and the code will still print HOMO and
LUMO levels.<br>
Once you have identified the band index corresponding to your SOMO you
can plot the KS eigenstate through the pp.x utility (please see related
documentation and examples).<br>
<br>
HTH<br>
<br>
GS<br>
<br>
<br>
On 08/18/2010 12:06 AM, Álvaro Alves wrote:
<blockquote cite="mid:804176.86796.qm@web52301.mail.re2.yahoo.com"
type="cite">
<style type="text/css"><!-- DIV {margin:0px;} --></style>
<div
style="font-family: Courier New,courier,monaco,monospace,sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><span
id="result_box" class="short_text"><span style="" title=""><br>
</span></span>Dear all, <span id="result_box" class="short_text"><span
style="" title="">how do I get the SOMO (Singly Occupied Molecular
Orbital) in PWscf?</span></span>
<div> <br>
Regards,<br>
<br>
</div>
A. S. Santos<br>
<br>
Universidade Federal Fluminense<br>
Niterói - Rio de Janeiro - Brasil<br>
<div><br>
</div>
</div>
<br>
<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>