[Wien] abit dstart

[Stefaan Cottenier]

> I am trying to calculate the bandstructure of my molecule. However, the 
> program stops in dstart with the below error message:
> 
>  'ROTDEF' - no symmetry operation found.
>  'ROTDEF' - for jatom, index 1 3
>  'ROTDEF' - atomposition of jatom   0.6843476   0.4608157   0.2557014
>  'ROTDEF' - atomposition of index   0.5942330   0.6632163   0.2557014
> 
> Where is the problem? 

Do you use wien2k? If yes, look in the output of sgroup (case.outputsgroup). 
Probably it will have proposed you a better case.struct, that has not this 
problem. During init_lapw, accept this proposal (and also similar proposals 
from nn).

> My molecule has 180 atoms in unit cell (Primitive 
> cell with a=b=38;c=64 bohr) and 22 inequivalent atoms.

That's enormous (but probably you have only 1 k-point). I hope you have access 
to a supercomputer.

Stefaan


> 
> Thenk you bery much
> 
> Martin
> 
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-- 
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