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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Thank you
<font color="#000000" face="Tahoma" size="2">Jian ZHOU for your reply. I used WIEN2k_07.2 before, there I do not need to copy
</font>case.struct to case.ksym, the initso_lapw generates the k-point mesh. Is it a problem of the new version?<br>
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<div style="direction: ltr;" id="divRpF84481"><font color="#000000" face="Tahoma" size="2"><b>From:</b> wien-bounces@zeus.theochem.tuwien.ac.at [wien-bounces@zeus.theochem.tuwien.ac.at] on behalf of Jian ZHOU [zhoujian@gmail.com]<br>
<b>Sent:</b> Friday, April 13, 2012 1:26 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] initso_lapw run time error<br>
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<div>If I remember correctly, please check you case.ksym file. It is empty.</div>
<div>I have the same problem before.</div>
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<div>My solution is to copy case.struct to case.ksym and then run: x kgen -so</div>
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<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>
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<div class="gmail_quote">On Thu, Apr 12, 2012 at 11:40 PM, Hena Das <span dir="ltr">
<<a href="mailto:hd249@cornell.edu" target="_blank">hd249@cornell.edu</a>></span> wrote:<br>
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<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>
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