<div dir="ltr">Here I am attaching my case.struct and case.outputs files. I have
checked but did not find anything. I will be grateful if someone can go
through these files and point out the problems.<br><br>Fe3O4 s-o calc. M|| 0.00 0.00 1.00 <br>F 3 227_ <br> RELA <br> 15.866141 15.866141 15.866141 90.000000 90.000000 90.000000 <br>ATOM -1: X=0.24450000 Y=0.24450000 Z=0.24450000<br> MULT= 8 ISPLIT= 8<br> -1: X=0.75550000 Y=0.75550000 Z=0.75550000<br> -1: X=0.75550000 Y=0.49450000 Z=0.49450000<br> -1: X=0.24450000 Y=0.00550000 Z=0.00550000<br> -1: X=0.00550000 Y=0.00550000 Z=0.24450000<br> -1: X=0.49450000 Y=0.49450000 Z=0.75550000<br> -1: X=0.49450000 Y=0.75550000 Z=0.49450000<br> -1: X=0.00550000 Y=0.24450000 Z=0.00550000<br>O NPT= 781 R0=.000100000 RMT= 1.68000 Z: 8.00000 <br>LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068<br> 0.0000000-0.7071068 0.7071068<br> -1.0000000 0.0000000 0.0000000<br>ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 4 ISPLIT= 8<br> -2: X=0.00000000 Y=0.25000000 Z=0.25000000<br> -2: X=0.25000000 Y=0.25000000 Z=0.00000000<br> -2: X=0.25000000 Y=0.00000000 Z=0.25000000<br>Fe NPT= 781 R0=.000050000 RMT= 1.89000 Z: 26.00000 <br>LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068<br> 0.0000000-0.7071068 0.7071068<br> -1.0000000 0.0000000 0.0000000<br>ATOM -3: X=0.37500000 Y=0.37500000 Z=0.37500000<br> MULT= 2 ISPLIT=-2<br> -3: X=0.62500000 Y=0.62500000 Z=0.62500000<br>Fe NPT= 781 R0=.000050000 RMT= 1.89000 Z: 26.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br> 16 NUMBER OF SYMMETRY OPERATIONS<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 1 A 1 so. oper. type orig. index<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 2 A 12<br> 0-1 0 0.75000000<br> 1 0 0 0.00000000<br> 0 0-1 0.75000000<br> 3 A 15<br> 1 0 0 0.75000000<br> 0 1 0 0.75000000<br> 0 0-1 0.00000000<br> 4 A 18<br> 0 1 0 0.00000000<br>-1 0 0 0.75000000<br> 0 0-1 0.75000000<br> 5 A 22<br>-1 0 0 0.75000000<br> 0-1 0 0.75000000<br> 0 0 1 0.00000000<br> 6 A 33<br> 0 1 0 0.75000000<br>-1 0 0 0.00000000<br> 0 0 1 0.75000000<br> 7 A 36<br> 0-1 0 0.00000000<br> 1 0 0 0.75000000<br> 0 0 1 0.75000000<br> 8 A 45<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 9 B 3<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 10 B 10<br>-1 0 0 0.00000000<br> 0 1 0 0.75000000<br> 0 0 1 0.75000000<br> 11 B 13<br> 1 0 0 0.00000000<br> 0-1 0 0.75000000<br> 0 0-1 0.75000000<br> 12 B 14<br>-1 0 0 0.75000000<br> 0 1 0 0.00000000<br> 0 0-1 0.75000000<br> 13 B 19<br> 0 1 0 0.75000000<br> 1 0 0 0.75000000<br> 0 0-1 0.00000000<br> 14 B 28<br> 1 0 0 0.75000000<br> 0-1 0 0.00000000<br> 0 0 1 0.75000000<br> 15 B 32<br> 0-1 0 0.75000000<br>-1 0 0 0.75000000<br> 0 0 1 0.00000000<br> 16 B 43<br></div><div class="gmail_extra"><br><div class="gmail_quote">On 9 May 2018 at 16:38, Riyajul Islam <span dir="ltr"><<a href="mailto:riyajul80@gmail.com" target="_blank">riyajul80@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"><div>Here I am attaching my case.struct and case.outputs files. I have checked but did not find anything. I will be grateful if someone can go through these files and point out the problems.<br><br></div><div>Thanking you<br></div><div>Riyajul Islam<br></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On 9 May 2018 at 09:10, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
<div text="#000000" bgcolor="#FFFFFF">
<p>Just to repeat some things that have been said before:</p>
<p>Probably something wrong with the struct file [
<a class="m_2787052984229881524m_-6502287228386700910moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07816.html" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg07816.html</a>
].</p>
<p>Did the original struct file make it through init_lapw okay [
<a class="m_2787052984229881524m_-6502287228386700910moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12073.html" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg12073.html</a>
,
<a class="m_2787052984229881524m_-6502287228386700910moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12074.html" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/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="m_2787052984229881524m_-6502287228386700910moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf" target="_blank">http://susi.theochem.tuwien.ac<wbr>.at/reg_user/textbooks/usersgu<wbr>ide.pdf</a>
])})?<br>
</p><div><div class="m_2787052984229881524h5">
<div class="m_2787052984229881524m_-6502287228386700910moz-cite-prefix">On 5/8/2018 7:21 AM, Riyajul Islam
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>
<div>
<div>
<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>
</div>
Thanking you<br>
</div>
Riyajul Islam<br>
</div>
</blockquote>
</div></div></div>
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