[DFTB-Plus-User] Error in installation

[Akanksha Ashok Sangolkar]

Thanking you Sir for your response. I already have added
"ReadInitialCharges = Yes
MaxSccIterations = 1" in my calculations but still the plot output was the
same. And the band_tot.dat file should contain two columns, one for k-path
and other is energy. But 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".

Thanking You

On Tue, Oct 6, 2020 at 12:54 PM Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Akanksha,
>
> > pdos and band structure of TiO2 as given in the recipe. Sir, I am able
> > to generate the pdos and dos results. But I am getting only one weird
> > line as my band structure. I am a new user to dftb+ and I kept the file
> > as it is but only changed the path for the slako file. I unable to
> > understand why it is happening so and even unable rectify the problem,
> > the output is generated without any error, but I am getting warning in
> > output file as
>
> If the DOS and PDOS are fine, that means your first calculation (the one
> producing the proper density) is OK.
>
> > WARNING!
> > -> SCC is NOT converged, maximal SCC iterations exceeded. I am unable to
> > understand why it is giving this warning because i have already copied
> > the converged charges in the working directory as charge.bin.
> > I have attached the plot of od and pdos as well as the weird band
> > structure of TiO2. I would be thankful for all your suggestions.
>
> When you calculate the band structure, you have a very bad k-point
> sampling as you typically sample only the high-symmetry lines.
> Therefore, you do not want to reach convergency in the charges in that
> calculation. You rather:
>
> - read in the charges from the first calculation (with the good k-point
> sampling)
> - build all the Hamiltonians in your highly symmetric k-points
> - diagonalize them to get the band structure
> - and stop-
>
> In DFTB+, you can reach that by setting
>
> ReadInitialCharges = Yes
> MaxSccIterations = 1
>
> The warning about exceeding the amximal (1) SCC iterations can be
> ignored in that case, as you did not want to reach convergence anyway in
> this case.
>
> If your band structure is flat, than maybe your k-points are not defined
> correctly for the band structure calculation?
>
> 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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