[Pw_forum] Symmetry of eigenstates in cluster geometry/single k-point

Ijäs Mari mari.ijas at aalto.fi
Fri Jan 18 18:38:25 CET 2013

Dear Prof. Giannozzi, 

thank you for your help, displacing the line was required but I was now able to get the classification. 



On Jan 17, 2013, at 1:45 PM, Paolo Giannozzi wrote:

> On Thu, 2013-01-17 at 08:09 +0000, Ijäs Mari wrote:
>> I've used bands.x (lsym = .true.) to find out the symmetry
>> of each wavefunction/eigenstate but it appears that the 
>> case with a single k-point is not supported. 
> I think that what is not supported is the case k=0 only when
> Gamma-specific tricks are used. If you use k=0 without Gamma
> tricks, it should work (it worked for me). If you are using 
> v.5.0.2 without patches you may need to displace line
>  IF (gamma_only) CALL errore('bands','gamma_only case not
> implemented',1)
> after line
>  CALL read_file()
> in PP/src/bands.f90
> P.
> -- 
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
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