[DFTB-Plus-User] Error in installation

[Akanksha Ashok Sangolkar]

Respected Sir or Madam,
I am able to properly install and reproduce few results using DFTB+. But my
work mainly focus on transition series elements. I got the Slater-Koster
files for 3d- transition series elements but I am unable to get for 4d and
5d- transition series elements. Are they available or one has to generate
the files for their use. I am not familiar with the generation of these
files. I would be really thankful for any kind suggestions regarding this
issue. Thanking you SIr

On Tue, Oct 6, 2020 at 3:00 PM Bálint Aradi <aradi at uni-bremen.de> wrote:

> > in my case I didn't got the two column results. In case of dos I got
> > two column filename.dat file and I plotted the Graph as "xmgrace
> > filename.dat". But the command was not working for this band_tot.dat
> > file. Now the issue has been solved by the command "xmgrace -nxy
> > band_tot.dat".
>
> OK, that explains the issue. Yes the band structure file contains
> multiple y-values (bands) for each x-coordinate (k-point), so you need
> the -nxy option when using xmgrace.
>
> Actually, you can also use the command line plotting tool "plotxy" from
> the DFTB+ repository, if you wish. That would automatically show all
> bands unless you tell it otherwise.
>
> Best regards,
>
> Bálint
>
> --
> 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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