<div dir="ltr">Thanks Dr. Kroeker. I think you are right. I have more than 700 bands.<div><br></div><div>I am using the semishared distribution of Xcrysden. Are there any ways to increase the band number parameter in this distribution? The cluster that I am using do not have some of the required libraries and I am afraid that the source code could not be compiled.</div><div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-09-17 15:09 GMT+08:00 Martin Kroeker <span dir="ltr"><<a href="mailto:martin@ruby.chemie.uni-freiburg.de" target="_blank">martin@ruby.chemie.uni-freiburg.de</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Depending on the size of the system you are studying, you may have to<br>
increase some array limits in the wn_readbakgen program (that appears to<br>
be the program that is crashing, if I followed this thread correctly).<br>
If you check the source distribution, in xcrysden-1.5.60/F/wn_readbakgen.f<br>
you will find the following at the top of the file:<br>
PARAMETER (<br>
$ MAX_NKPT = 500000,<br>
$ MAX_IRNKPT = 7000,<br>
$ MAX_NBANDS = 700,<br>
$ MINE = 1,<br>
$ MAXE = 2)<br>
<br>
which are later used to define array sizes. Possibly the number of bands<br>
in your case exceeds 700, or there are more than 7000 kpoints in the<br>
irreducible wedge ? Increase the relevant numbers and run "make" in<br>
this subdirectory (after copying the appropriate Make.sys.* to Make.sys<br>
in the toplevel directory as decribed in the README file there).<br>
Then copy the new wn_readbakgen over the original one and retry.<br>
<span class="HOEnZb"><font color="#888888"><br>
<br>
--<br>
Dr. Martin Kroeker <a href="mailto:martin@ruby.chemie.uni-freiburg.de">martin@ruby.chemie.uni-freiburg.de</a><br>
c/o Prof.Dr. Caroline Roehr<br>
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg<br>
</font></span><div class="HOEnZb"><div class="h5"><br>
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