<div>If I remember correctly, please check you case.ksym file. It is empty.</div><div>I have the same problem before.</div><div><br></div><div>My solution is to copy case.struct to case.ksym and then run: x kgen -so</div>
<div><br></div><div>However, I am not sure which case.struct file should be used, the origin one?</div><div>or the structure with SOC? or both are OK?</div><br><br><div class="gmail_quote">On Thu, Apr 12, 2012 at 11:40 PM, Hena Das <span dir="ltr"><<a href="mailto:hd249@cornell.edu">hd249@cornell.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div style="direction:ltr;font-size:10pt;font-family:Tahoma">Dear All,<br>
<br>
I am using Wien2k version 11.1 compiled in a 64 bit linux machine with ifort compiler (version 11.1) and mkl math libraries. I want to do a scf calculation using SO interaction. I have done the scf calculation without SO interaction first and it runs perfectly.
Then I save the results of the scf-cycle with the command save_lapw and run initso_lapw to create the necessary files for scf calculation with SO interaction. The case I am working on require spin polarized calculation, therefore I allow symmetso to create
new symmetry if required and it creates a new .struct file. The program runs perfectly upto this point, but when I accept the new symmetry and try to generate new k-point mesh the program stops and give me the error "kgen XML parse exception: <unknown>:1:1:
syntax error". I also tried with the cos2.struct file, which is available in the Wien2k example directory, but ended up with the same error.<br>
<br>
Please help me to solve this problem.<br>
<br>
Thank you in advance.<br>
<br>
Regards,<br>
Hena Das<br>
<br>
Status: Research Associate<br>
Institution: Cornell University</div>
</div>
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