<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
</head>
<body>
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<p>Thanks! I was not aware of the post before. Maybe I was searching the mailing list using the wrong keywords.</p>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Von:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> im Auftrag von karima Physique <physique.karima@gmail.com><br>
<b>Gesendet:</b> Samstag, 22. Juli 2017 13:59:09<br>
<b>An:</b> A Mailing list for WIEN2k users<br>
<b>Betreff:</b> Re: [Wien] Wien2k v 17.1 bandstructure calculation</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>In this message you find the correction of this error:<br>
</div>
<div><br>
</div>
<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html</a><br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">2017-07-22 13:18 GMT+02:00 Dürrschnabel, Michael <span dir="ltr">
<<a href="mailto:duerrschnabel@geo.tu-darmstadt.de" target="_blank">duerrschnabel@geo.tu-darmstadt.de</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div id="m_-3143662171385842785divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif" dir="ltr">
<p>Dear Wien2k users,</p>
<p><br>
</p>
<p><span style="font-family:"Times New Roman"">I am running Wien2k version 17.1 on a Dual Core Workstation machine with operating system Linux Mint v 18.1, latest Intel fortran compiler and MKL libraries</span><span style="font-family:"Times New Roman"">. The
following error seems to be new in version 17 of the Wien2k code.</span></p>
<p><span style="font-family:"Times New Roman""><br>
</span></p>
<p><font face="Times New Roman">After compiling the source code (no error</font><font face="Times New Roman">), I started a first test k-parallel </font><font face="Times New Roman">calculation (GaAs.struct from the examples</font><font face="Times New Roman">).
The SCF cycle was finished yielding no problem. However, when trying to calculate the bandstructure via w2web the following problem occurred:</font></p>
<p><span style="font-size:12pt;font-family:"Times New Roman"">After having created the k-list I pressed the button "</span><span style="font-size:12pt;font-family:"Times New Roman"">x lapw1 -band -p</span><span style="font-size:12pt;font-family:"Times New Roman"">"
and got and "end-of-file error</span><span style="font-size:12pt;font-family:"Times New Roman"">". The lapw1 Fortran code and the respective *.def files were ok in my point-of-view. Therefore, I decided to run the command
<span style="font-size:12pt;font-family:"Times New Roman"">"</span><span style="font-size:12pt;font-family:"Times New Roman"">x lapw1 -band -p</span><span style="font-size:12pt;font-family:"Times New Roman"">"</span> via console manually and <span style="font-family:"Times New Roman";font-size:16px">I
got no error</span></span><span style="font-family:"Times New Roman";font-size:12pt">. Thus, I believe that there is a bug somewhere in the perl code of Wien v 17 (file: SRC_w2web/htdocs/exec/<a href="http://band.pl" target="_blank">b<wbr>and.pl</a>). If you
replace "<a href="http://band.pl" target="_blank">band.pl</a>" in version 17 by that from version 16 everything in the bandstructure calculation via w2web runs again fine. If you need further information to reproduce the error please let me know.</span></p>
<p><span style="font-family:"Times New Roman";font-size:12pt"><br>
</span></p>
<p><span style="font-family:"Times New Roman";font-size:12pt">Best regards,</span></p>
<p><span style="font-family:"Times New Roman";font-size:12pt"><br>
</span></p>
<p><span style="font-family:"Times New Roman";font-size:12pt">Dr. Michael Duerrschnabel</span></p>
<p><span style="font-family:"Times New Roman""> </span></p>
</div>
</div>
<br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">
http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
<br>
</blockquote>
</div>
<br>
</div>
</div>
</body>
</html>