<div dir="ltr">Actually I found it when doing it step by step, although the error was only in the output. Peter is the expert on this....</div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 15, 2018 at 11:32 AM, 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">Strange, just as a diagnostic<br>
it seems the error appears only when running batch initialisation<br>
I do not see it when using step by step initialisation in w2web<br>
or running x symmetry directly from the command line<br>
<br>
also strange, when converting the structure to P1 then sgroup finds space group 146 instead of 148<br>
but the batch initialisation has the same problem (indeed after accepting the structure from sgroup)<br>
again, no error from x symmetry only from batch initialisation<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>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von Bartek Wiendlocha [<a href="mailto:bwiendlocha@tlen.pl">bwiendlocha@tlen.pl</a>]<br>
Gesendet: Dienstag, 15. Mai 2018 15:20<br>
An: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
Betreff: [Wien] error in symmetry step (not seen by sgroup)<br>
<br>
Dear Wien2k Users & Developers,<br>
<br>
I have a strange problem with the symmetry step (during the initialization procedure), seems not to be reported to the mailing list before.<br>
My original system was rather a big one, so I created a smaller struct file to track the error (attached).<br>
Struct file was checked with sgroup before initialization, there are no problems with rounding of positions as well.<br>
<br>
During the initialization, symmetry reports the error:<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 1 ISYM: 12 NSYM 6<br>
ERROR: Check your struct file with x sgroup<br>
---------- ERROR ------------------<br>
<br>
Space group is #148 R-3 with 6 symmetry operations. In the attached struct file there are 2 inequivalent positions: (6f) and (1a) =(0,0,0). If you remove the 1a atom, symmetry has no problems, but when (1a) is present, error pops up. It looks like symmetry wants to have 12 symm operations, instead of 6 (?).<br>
Is there an error in the symmetry program or how can I deal with such a structure?<br>
<br>
best,<br>
<br>
Bartek Wiendlocha<br>
Department of Condensed Matter Physics<br>
AGH University of Science and Technology<br>
Krakow, Poland<br>
<br>
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