[Wien] Error in Rotdef again....

[Georg Eickerling]

Thank you very much. It indeed worked in a clean directory.........

On Monday 17 May 2004 22:59, Stefaan Cottenier wrote:
> Here it works... (I put the number of symmetry operations back to '0'
> (see UG for its meaning), don't know whether that's the reason). Try
> in an empty clean directory with 0 symmetry operations, most likely it
> will work.
>
> Stefaan
>
> > Dear Wien Users,
> >
> > I am trying to set up a calculation on a compound with spacegroup
> > Cmc21 (see
> > the attached struct file). Everything works fine (including sgroup
> > and
> > symmetry). But when I run dstart I get this error message:
> >
> >  'ROTDEF' - no symmetry operation found.
> >  'ROTDEF' - for jatom, index 2 5
> >
> >  'ROTDEF' - atomposition of jatom   0.8075200   0.8941700   0.8777100
> >
> >  'ROTDEF' - atomposition of index   0.1924800   0.8941700   0.8777100
> >
> >
> > Which, as has been said here several times before, is likely to be
> > caused by a
> > mistake in the struct-file. But the structure looks fine in xcrysden,
> > the
> > only hint that something is wrong might be this warning in outputs:
> >
> > this is operation           3   in struct file
> >           WARNING !!!!
> >  transl. differs:    0.0000    0.0000    0.0000       0.0000
> > 0.0000
> > 0.5000
> >
> > I am currently using WIEN2k_03 (Release 18/01/2003).
> >
> > Thank you for any hints.
> >
> > Georg Eickerling

-- 
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Dipl.-Chem. Georg Eickerling
Universität Augsburg
Institut für Physik
Lehrstuhl für Chemische Physik und Materialwissenschaften
Universitätsstr. 1
86159 Augsburg

E-Mail:	georg.eickerling at physik.uni-augsburg.de
Phone:	+49-821-598-3358
FAX:	+49-821-598-3227
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