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.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von
Bartek Wiendlocha [bwiendlo...@tlen.pl <mailto:bwiendlo...@tlen.pl>]
Gesendet: Dienstag, 15. Mai 2018 15:20
An: wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>
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
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Professor Laurence Marks
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