[Wien] Error in Rotdef again....

[Stefaan Cottenier]

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
> 


-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.ac.be