[DFTB-Plus-User] Gamma centered k-sampling

[Bálint Aradi]

Dear Pei Wang,

you can set

KPointsAndWeights {
   0.0  0.0  0.0  1.0
}

in Hamiltonian / Dftb to make a Gamma point only calculation. However, 
please note, that unless your system is large, Gamma point sampling is 
very poor, especially for DOS, which needs usually a good k-point sampling.

Best regards,

Bálint

On 06.10.21 01:54, Pei Wang wrote:
> Dear DFTB+ users,
> 
> To reduce computation cost, I am trying to set gamma centered k-sampling 
> for DOS calculation. However, I cannot find direct instructions on how 
> to set it for DFTB+. Can anyone give a example on how to set 
> Gamma-centered k-sampling.
> 
> Thanks
> 
> Regards
> 
> Pei Wang
> 
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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