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hi,<br>
it looks like it's a crash in Vasp, so you should ask the Vasp developers.<br>
There might be a number of problems, including out of memory issues or a bug in the code (considering that that part of the code is probably recent).<br>
<br>
Giovanni<br>
<br>
<br>
-------- Messaggio originale --------<br>
Oggetto: [Wannier] Fwd: writing soc wannier90.win file<br>
Da: venkatesh chandragiri <br>
A: wannier@lists.quantum-espresso.org,wannier-request@lists.quantum-espresso.org<br>
CC: <br>
<br>
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<div dir="ltr">
<div> </div>
<div>Dear users,</div>
<div><br>
</div>
<div>I have not received any reply about this error. Kindly help me out</div>
<div><br>
</div>
<div>thanks</div>
<div><br>
</div>
<div>venkatesh</div>
<div><br>
</div>
<div><br>
</div>
<div class="gmail_quote">---------- Forwarded message ----------<br>
From: <b class="gmail_sendername">venkatesh chandragiri</b> <span dir="ltr"><<a href="mailto:venkyphysicsiitm@gmail.com">venkyphysicsiitm@gmail.com</a>></span><br>
Date: Fri, Jun 8, 2018 at 12:22 PM<br>
Subject: writing soc wannier90.win file<br>
To: <a href="mailto:wannier-request@lists.quantum-espresso.org">wannier-request@lists.quantum-espresso.org</a>,
<a href="mailto:wannier@lists.quantum-espresso.org">wannier@lists.quantum-espresso.org</a><br>
<br>
<br>
<div dir="ltr">
<div>Dear wannier90 users,</div>
<div><br>
</div>
<div>I have problem while doing the wannierization with soc. I am using vasp.5.4.4 and it was compiled using "-DVASP2WANNIER90v2" switch (after the installation of wannier90-v2.1.0). I have done the wannierization without soc successfully using VASP. But when
I used soc in vasp INCAR, the wannierization stops at the end by giving an error as given below. kindly help me to rectify this error.</div>
<div><br>
</div>
<div>thanks</div>
<div><br>
</div>
<div>venkatesh </div>
<div><br>
</div>
<div>==================</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line Source<br>
vasp_ncl 0000000001963C41 Unknown Unknown Unknown<br>
vasp_ncl 0000000001962397 Unknown Unknown Unknown<br>
vasp_ncl 00000000018E5D34 Unknown Unknown Unknown<br>
vasp_ncl 00000000018E5B46 Unknown Unknown Unknown<br>
vasp_ncl 0000000001891C96 Unknown Unknown Unknown<br>
vasp_ncl 0000000001898A7D Unknown Unknown Unknown<br>
libpthread.so.0 0000003667C0F7E0 Unknown Unknown Unknown<br>
vasp_ncl 00000000010C24D0 Unknown Unknown Unknown<br>
vasp_ncl 00000000015CE940 Unknown Unknown Unknown<br>
vasp_ncl 000000000040C65E Unknown Unknown Unknown<br>
libc.so.6 000000366781ED5D Unknown Unknown Unknown<br>
vasp_ncl 000000000040C4F9 Unknown Unknown Unknown<br>
=======================</div>
<div><br>
</div>
<div>please find the wannier90.win files for withoutsoc and withsoc case</div>
<div><br>
</div>
<div>=================withoutsoc===<wbr>=========</div>
<div>num_bands = 54<br>
num_wann = 42</div>
<div>exclude_bands : 1-42</div>
<div><br>
num_iter = 0<br>
dis_froz_max = 5.1373<br>
dis_num_iter =5000</div>
<div><br>
begin projections<br>
Ca:s;d<br>
Cd:s;p<br>
Ge:s;p<br>
end projections</div>
<div><br>
==============================<wbr>=====<br>
</div>
<div><br>
</div>
<div>========= withsoc====</div>
<div>num_bands = 108<br>
num_wann = 84</div>
<div>exclude_bands : 1-84<br>
spinors = .true.</div>
<div>num_iter = 5000<br>
dis_froz_max = 5.5199 <br>
dis_num_iter =5000</div>
<div><br>
begin projections<br>
Ca:s;d<br>
Cd:s;p<br>
Ge:s;p<br>
end projections<br>
==========================</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
<br>
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