The ABINIT Users Mailing List ( CLOSED )

[Valerio Olevano <valerio.olevano@polytechnique.fr>]

you should switch off non-symmorphic operations
from the list of your allowed symmetry operations
(nsym, sym tnons).
please, look for answers to analogous problems in the 
online collections of the abinit forum mails.
best regards
vo


> Dear abiniter:
>     I tried to calculation the band gap of wurtzite ZnO. But the run
> always
> broke in the dataset2 (it created the _KSS file). And the Error
> message is :
> ===================================================================
>  Calculating and writing out Kohn-Sham electronic Structure file
>  Using diagonalized wavefunctions and energies (kssform=1)
> 
>  Additional amount of memory required by "outstat" routine=  114.80
> Mbytes.
> 
>  Sorting g-vecs for an output of states on an unique "big" PW basis.
>  The inversion was not found in the symmetries list.
>  - outstat - WARNING:
>    GW prog. may give incorrect results !!
>  - outstat - ERROR:
>    Non-symmorphic operations still remain in the symmetries list
>    Program does not stop but _KSS file will not be created...
> ==================================================================
> 
> Would anyone give me some idea. I isn't proficient in GW method.
> And my input is listed:
> ------