<div dir="ltr">I might be doing something wrong. Thank you all for your suggestions.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On 10 May 2018 at 19:36, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">If you use the correct structure then you will not have the error,<br>
<br>
you make something wrong during setup of the structure and initialisation<br>
<br>
use sgroup and accept (!) the new structure (!) CHECK the changses with the structure editor<br>
<span class="">then initialize SO as usual <br>
<br>
</span><span class="">Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von Riyajul Islam [<a href="mailto:riyajul80@gmail.com">riyajul80@gmail.com</a>]<br>
</span>Gesendet: Donnerstag, 10. Mai 2018 15:58<br>
<span class="">An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] Fe3O4 run scf ROTDEF error<br>
<br>
</span><span class="">I only get errors when i run "run_lapw -so"<br>
<br>
lapw0.error<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>
I am posting the cif file I have used.<br>
<br>
</span><span class="">On 10 May 2018 at 18:13, Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de">fe<wbr>cher@uni-mainz.de</a>>> wrote:<br>
Then you are doing something wrong, that I do not know<br>
<br>
(It works on my computer without problems)<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
</span><span class="">Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-<wbr>bounces@zeus.theochem.tuwien.<wbr>ac.at</a>>] im Auftrag von Riyajul Islam [<a href="mailto:riyajul80@gmail.com">riyajul80@gmail.com</a><mailto:<a href="mailto:riyajul80@gmail.com">ri<wbr>yajul80@gmail.com</a>>]<br>
</span><span class="">Gesendet: Donnerstag, 10. Mai 2018 06:29<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] Fe3O4 run scf ROTDEF error<br>
<br>
I had a case.struct_st file, so i deleted it and then initialized SO. But I am getting the same error. There was no warning regarding space group also.<br>
<br>
</span><span class="">On 9 May 2018 at 20:30, Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de">fe<wbr>cher@uni-mainz.de</a>><mailto:<a href="mailto:fecher@uni-mainz.de">fech<wbr>er@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de">fecher@<wbr>uni-mainz.de</a>>>> wrote:<br>
maybe it is the setup (choice of origin) of space group 227<br>
<br>
use sgroup and accept (!) the new structure,<br>
then initialize SO as usual<br>
<br>
be sure that you have only a case.struct and not any case.struct_st files in your directory<br>
<br>
(principally you can start from the struct you did send, maybe it causes some warning about a wrong spacegroup symbol)<br>
<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
</span>Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-<wbr>bounces@zeus.theochem.tuwien.<wbr>ac.at</a>><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@<wbr>zeus.theochem.tuwien.ac.at</a><<wbr>mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.<wbr>theochem.tuwien.ac.at</a>>>] im Auftrag von Riyajul Islam [<a href="mailto:riyajul80@gmail.com">riyajul80@gmail.com</a><mailto:<a href="mailto:riyajul80@gmail.com">ri<wbr>yajul80@gmail.com</a>><mailto:<a href="mailto:riyajul80@gmail.com">riya<wbr>jul80@gmail.com</a><mailto:<a href="mailto:riyajul80@gmail.com">riyajul<wbr>80@gmail.com</a>>>]<br>
<div><div class="h5">Gesendet: Mittwoch, 9. Mai 2018 15:01<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] Fe3O4 run scf ROTDEF error<br>
<br>
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>
<br>
</div></div><span class="">On 9 May 2018 at 16:38, Riyajul Islam <<a href="mailto:riyajul80@gmail.com">riyajul80@gmail.com</a><mailto:<a href="mailto:riyajul80@gmail.com">ri<wbr>yajul80@gmail.com</a>><mailto:<a href="mailto:riyajul80@gmail.com">riya<wbr>jul80@gmail.com</a><mailto:<a href="mailto:riyajul80@gmail.com">riyajul<wbr>80@gmail.com</a>>><mailto:<a href="mailto:riyajul80@gmail.com">riyajul8<wbr>0@gmail.com</a><mailto:<a href="mailto:riyajul80@gmail.com">riyajul80@<wbr>gmail.com</a>><mailto:<a href="mailto:riyajul80@gmail.com">riyajul80@<wbr>gmail.com</a><mailto:<a href="mailto:riyajul80@gmail.com">riyajul80@<wbr>gmail.com</a>>>>> wrote:<br>
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>
Thanking you<br>
Riyajul Islam<br>
<br>
</span><span class="">On 9 May 2018 at 09:10, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a><mailto:<a href="mailto:gsabo@crimson.ua.edu">g<wbr>sabo@crimson.ua.edu</a>><mailto:<a href="mailto:gsabo@crimson.ua.edu">gs<wbr>abo@crimson.ua.edu</a><mailto:<a href="mailto:gsabo@crimson.ua.edu">gsab<wbr>o@crimson.ua.edu</a>>><mailto:<a href="mailto:gsabo@crimson.ua.edu">gsab<wbr>o@crimson.ua.edu</a><mailto:<a href="mailto:gsabo@crimson.ua.edu">gsabo@<wbr>crimson.ua.edu</a>><mailto:<a href="mailto:gsabo@crimson.ua.edu">gsabo@<wbr>crimson.ua.edu</a><mailto:<a href="mailto:gsabo@crimson.ua.edu">gsabo@<wbr>crimson.ua.edu</a>>>>> wrote:<br>
<br>
Just to repeat some things that have been said before:<br>
<br>
Probably something wrong with the struct file [ <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07816.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg07816.html</a> ].<br>
<br>
Did the original struct file make it through init_lapw okay [ <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12073.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg12073.html</a> , <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12074.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>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 href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf" rel="noreferrer" target="_blank">http://susi.theochem.tuwien.<wbr>ac.at/reg_user/textbooks/<wbr>usersguide.pdf</a> ])})?<br>
<br>
On 5/8/2018 7:21 AM, Riyajul Islam wrote:<br>
Dear WIEN2K users,<br>
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 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>
Please help me with this issue.<br>
<br>
Thanking you<br>
Riyajul Islam<br>
<br>
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</div></div></blockquote></div><br></div>