<div dir="ltr"><div><div>Thanks a lot Robert, I just ran a small test case and it is working. Thanks again.<br></div>Sincerely,<br></div><p class="MsoNormal">Shruba Gangopadhyay</p><p class="MsoNormal"><br></p>
<p class="MsoNormal">Postdoctoral Researcher,</p>
<p class="MsoNormal">Department of Physics,</p>
<p class="MsoNormal">University of California, Davis,
CA, 95616 USA</p></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Jul 21, 2014 at 2:06 AM, Shruba Gangopadhyay <span dir="ltr"><<a href="mailto:shruba@gmail.com" target="_blank">shruba@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><p class="MsoNormal">Dear Wien2k community,</p>
<p class="MsoNormal"> I have a question
regarding running NMR module. I don’t have any problem when I am running NMR
calculation without spin orbit coupling. But whenever I am adding spin orbit
coupling, I am getting followng error.</p>
<p class="MsoNormal">Here is my command line</p>
<p class="MsoNormal"><b>x_nmr_lapw -mode in1 -up -orb</b></p>
<p class="MsoNormal">x_nmr_lapw -up -orb -so</p>
<p class="MsoNormal">The calculation is showing no error upto lapw2 module. The error I am
getting here is</p>
<p class="MsoNormal">/usr/common/usg/wien2k/13.1/nmrc
-case yy -mode current -green
-up -scratch
/global/scratch2/sd/shruba/
-noco -so</p>
<p class="MsoNormal">forrtl: severe (64): input
conversion error, unit 33, file /global/xxxxxx/yy.corewfup</p>
<p class="MsoNormal">Image PC Routine Line Source</p>
<p class="MsoNormal">libintlc.so.5 00002B66C6B36A1E Unknown Unknown Unknown</p>
<p class="MsoNormal">libintlc.so.5 00002B66C6B354B6 Unknown Unknown Unknown</p>
<p class="MsoNormal">libifcoremt.so.5 00002B66C5CC466E Unknown Unknown Unknown</p>
<p class="MsoNormal">libifcoremt.so.5 00002B66C5C30F5F Unknown Unknown Unknown</p>
<p class="MsoNormal">libifcoremt.so.5 00002B66C5C303E5 Unknown Unknown Unknown</p>
<p class="MsoNormal">libifcoremt.so.5 00002B66C5C6E812 Unknown Unknown Unknown</p>
<p class="MsoNormal">libifcoremt.so.5 00002B66C5C6BDCE Unknown Unknown Unknown</p>
<p class="MsoNormal">nmrc 00000000004A7446 read_cradf_ 97 get_core_states.f</p>
<p class="MsoNormal">nmrc 000000000048F2BC make_current_ 19 _tmp_.f</p>
<p class="MsoNormal">nmrc 000000000043DBE3 MAIN__
25 nmr.f</p>
<p class="MsoNormal">nmrc 000000000042A87C Unknown Unknown Unknown</p>
<p class="MsoNormal">libc.so.6 00002B66C6D96994 Unknown Unknown Unknown</p>
<p class="MsoNormal">nmrc 000000000042A789 Unknown Unknown Unknown</p>
<p class="MsoNormal">stop error</p>
<p class="MsoNormal">I can see in corewfup/dn file has just this five lines</p>
<p class="MsoNormal">12 core states for this atom</p>
<p class="MsoNormal">1
core states for this atom</p>
<p class="MsoNormal">14 core states for this atom</p>
<p class="MsoNormal">1
core states for this atom</p>
<p class="MsoNormal">1
core states for this atom</p>
<p class="MsoNormal"> I used the updated NMR module Professor
Blaha suggested couple of months back and tried two different cluster to run
this calculation. But I am getting same error.</p>
<p class="MsoNormal">I really appreciate if anyone
suggest me what I am doing wrong and what needed to be fixed. </p>
<p class="MsoNormal">Thanks in advance.</p>
<p class="MsoNormal">Sincerely </p>
<p class="MsoNormal">Shruba Gangopadhyay</p>
<p class="MsoNormal">Postdoctoral Researcher,</p>
<p class="MsoNormal">Department of Physics,</p>
<p class="MsoNormal">University of California, Davis,
CA, 95616 USA</p></div>
</blockquote></div><br></div>