[Wien] error in symmetry step (not seen by sgroup)
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue May 15 19:43:54 CEST 2018
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 <fecher at uni-mainz.de
> <mailto:fecher at 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-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von
> Bartek Wiendlocha [bwiendlocha at tlen.pl <mailto:bwiendlocha at tlen.pl>]
> Gesendet: Dienstag, 15. Mai 2018 15:20
> An: wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at 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
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
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