[ADF-LIST] DOS resolution in DFTB

Thomas Soini soini at scm.com
Tue Jun 21 15:29:02 CEST 2016

Dear David,

I am afraid but the calculation of the DOS inside the DFTB program currently is hardcoded, i.e. there are not yet any input options available to control this behavior.

Best regards,

Thomas Soini


> On 21 Jun 2016, at 15:01, David CORNIL <David.CORNIL at umons.ac.be> wrote:
> 
> Dear ADF users and developers,
>  
> I’m wondering how is it possible to change the resolution of the density of states when using the DFTB module of ADF.
> Actually, I opened the *rfk file in the viewer but the DOS is given in a large energy window leading to a poor resolution of the data.
> I cannot find in the DFTB manual what are the parameters to control the number of points or Emin/Emax for DOS. I tried to use a similar DOS block than in an ADF input but it is not working.
> Can someone give me some advices about this issue ?
>  
> Thanks for helping,
>  
> David Cornil
>  
> UMONS
> ____________________________________
> Dr. David CORNIL 
> Université de Mons
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