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<p>Just to repeat some things that have been said before:</p>
<p>Probably something wrong with the struct file [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07816.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07816.html</a>
].</p>
<p>Did the original struct file make it through init_lapw okay [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12073.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12073.html</a>
,
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12074.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12074.html</a>
]? If during initso_lapw you had it run "x symmetso", did it make
it through symmetso okay (no error/warnings and checked
case.outsymso {similar to how case.outputs is checked for "x
symmetry" (e.g., view TiC.outputs example on page 18 in WIEN2k
17.1 usersguide [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a>
])})?<br>
</p>
<div class="moz-cite-prefix">On 5/8/2018 7:21 AM, Riyajul Islam
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAE+C44d6=Sx00vy6F8Qdo0YhocQ688tGY+Ls5J_SpyvRsdAjMg@mail.gmail.com">
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<div><font size="2">Dear WIEN2K users,<br>
</font></div>
<font size="2">I am running wien version 17.1 with
operating system Centos7. I was trying to run scf for
spin orbit coupling of Fe3O4 and I am getting an ROTDEF
error</font> in lapw0.error. I have used CIF input. I am
posting the error file below. <br>
<br>
'ROTDEF' - no symmetry operation found.<br>
'ROTDEF' - for jatom, index 3 9<br>
'ROTDEF' - atomposition of jatom 0.2552000
0.2552000 0.2552000<br>
'ROTDEF' - atomposition of index 0.7448000
0.5052000 0.5052000<br>
<br>
</div>
Please help me with this issue.<br>
<br>
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Thanking you<br>
</div>
Riyajul Islam<br>
</div>
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