Indeed, there is a small distortion, which lowers the symmetry. a change in
the 'tol' value fixed the problem. Thanks for the quick response!
best Bartek Wiendlocha Dnia 15 maja 2018 19:44 Peter Blaha
<pbl...@theochem.tuwien.ac.at> napisał(a): Of course the error occurs
always, also when running x symmetry. In init_lapw in batch mode, the error
is catched automatically and init stops, while in the step-by-step
initialization you are supposed to examine case.outputs by yourself and find
the problem on your own. Just check the case.outputs file. The problem is
that this site has "almost" C3v symmetry and not only C3i. The mirror
planes and C2 operations are only slightly invalid and the test in symmetry
was not accurate enough. Edit symmetry.f in SRC_symmetry and search for
"tol". Change the value of tol from 1.d-3 to 1.d-4: tol=1.e-3
--> tol=1.e-4 and recompile. Thanks for reporting the problem. Am
15.05.2018 um 18:55 schrieb Laurence Marks: Actually I found it when doing it
step by step, although the error was only in the output. Peter is the expert
on this On Tue, May 15, 2018 at 11:32 AM, Fecher, Gerhard
<fec...@uni-mainz.de <mailto:fec...@uni-mainz.de>>; wrote:
Strange, just as a diagnostic it seems the error appears only when running
batch initialisation I do not see it when using step by step initialisation
in w2web or running x symmetry directly from the command line also
strange, when converting the structure to P1 then sgroup finds space group
146 instead of 148 but the batch initialisation has the same problem
(indeed after accepting the structure from sgroup) again, no error from
x symmetry only from batch initialisation Ciao Gerhard DEEP
THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the
problem, to be quite honest with you, is that you have never actually known
what the question is." Dr. Gerhard H.
Fecher Institut of Inorganic and Analytical Chemistry Johannes
Gutenberg - University 55099 Mainz and Max Planck Institute for
Chemical Physics of Solids 01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tu <mailto:wien-bounces@zeu im
Auftrag von Bartek Wiendlocha [bwiendlo...@tlen.pl
<mailto:bwiendlo...@tlen.pl>;] Gesendet: Dienstag, 15. Mai 2018 15:20
An: w...@zeus.theochem.tuwien.ac.a <mailto:wien@zeus.theoch
Betreff: [Wien] error in symmetry step (not seen by sgroup) Dear Wien2k
Users & Developers, I have a strange problem with the symmetry step
(during the initialization procedure), seems not to be reported to the
mailing list before. My original system was rather a big one, so I
created a smaller struct file to track the error (attached). Struct
file was checked with sgroup before initialization, there are no problems
with rounding of positions as well. During the initialization, symmetry
reports the error: -- ERROR -- ERROR:
(multiplicity of atom 2 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 1
ISYM: 12 NSYM 6 ERROR: Check your struct file with x
sgroup -- ERROR -- 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 (?). Is
there an error in the symmetry program or how can I deal with such a
structure? best, Bartek Wiendlocha Department of Condensed Matter
Physics AGH University of Science and Technology Krakow, Poland
Wien mailing list Wien@zeus.theochem.tuwie
<mailto:w...@zeus.theochem.tuw urldefense.proofpoint.com
urldefense.proofpoint.com < urldefense.proofpoint.com
urldefense.proofpoint.com SEARCH the MAILING-LIST at:
urldefense.proofpoint.com urldefense.proofpoint.com <
urldefense.proofpoint.com urldefense.proofpoint.com -- Professor Laurence
Marks "Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu
< www.numis.northwestern.edu> www.numis.northwestern.edu> ;
Corrosion in 4D: MURI4D.numis.northwestern.edu
<http://MURI4D.numis.northwest Partner of the CFW 100% program for gender
equity, www.cfw.org/100-percent < www.cfw.org www.cfw.org Co-Editor, Acta
Cryst A__ Wien mai