<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 12pt;
font-family:Calibri
}
--></style></head>
<body class='hmmessage'><div dir='ltr'>case.outputir(so) has the answer to my question.<br><br /><br /><div><hr id="stopSpelling">From: christopher_gohwf@hotmail.com<br>To: wien@zeus.theochem.tuwien.ac.at<br>Date: Fri, 22 Apr 2016 08:46:05 +0800<br>Subject: [Wien] Understanding case.irrep(so) output<br><br>
<style><!--
.ExternalClass .ecxhmmessage P {
padding:0px;
}
.ExternalClass body.ecxhmmessage {
font-size:12pt;
font-family:Calibri;
}
--></style>
<div dir=ltr>Hi, I want to calculate the band parity, so I executed x irrep -so, but I don't quite understand the output file irrepso. Have no luck searching the mailing list nor userguide. Here are some band indices at Gamma, what do the rest of the columns mean?<br><br> 47 2 0.302712 6 1 0 0 0 0 0 0 <br> 48 2 0.302712 6 1 0 0 0 0 0 0 <br> 49 4 0.321638 -8 2 0 0 0 0 0 0 <br> 50 4 0.321638 -8 2 0 0 0 0 0 0 <br><br><br> </div>
<br>_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</div> </div></body>
</html>