<p dir="ltr">Please check<br>
x lapw2 -qtl<br>
This can help to identify the band character (s, p, ...) as well as which atom it belongs to.</p>
<p dir="ltr">Oleg</p>
<div class="gmail_quote">On Feb 20, 2014 9:04 AM, "ali ghafari" <<a href="mailto:aaghafari@yahoo.com">aaghafari@yahoo.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="font-size:12pt;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif"><div>Dear Prof.Blaha and users<br clear="none">I have found out that the number of occupied band can be find in case.scf2. while I would like to find out orbital occupancy of each atom in the structure at the end of SCF. <span>For instance, Cu is 3d9 4s0 or 3d7 4s2. </span></div>
<div style="font-style:normal;font-size:16px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif"><span>I'm using Wien2k_13.1 but I couldn't find such an information in the output files.</span></div>
<div style="font-style:normal;font-size:16px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif"><span>I really appreciate any
suggestion.<br></span></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif"><span>Best Regards<br clear="none">
Ali </span></div></div></div><br>_______________________________________________<br>
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