[DFTB-Plus-User] Where could I get the script "band2dat"?

Hiroaki Tokoyama s043035 at center.wakayama-u.ac.jp
Mon Oct 10 18:26:42 CEST 2011

Dear Dr. Bálint Aradi

I understood the following.

Second Question
Is "Total forces" of DFTB+(in detailed.out) analytic force or numerical force?

I found at those HP and manual.


I printed "calculateing band structures and density of stetes with
DFTB" of DFTB+ Ver.1.1,
when I installed DFTB+(Ver.1.1).
So I look that old(ver.1.1) manual (p8)...

DFTB+ TUTRIAL ("Investigation of surface functionalization of ZnO, N.
H. Moreira, B. Aradi, and B. Hourahine")'s PDF file.

Thank you.


2011/10/11 Bálint Aradi <balint.aradi at bccms.uni-bremen.de>:
> Dear Tokoyama,
>> This line was written:
>>> You can again use the script band2dat to extract the data from it, which can be then directly plotted by some data visualisation tool (like xmgrace):
>>> band2dat band.out bandstruct.dat
>  where did you find it? I hoped to have eliminated the references to the
> old tool. You can use the package dptools
> http://www.dftb-plus.info/tools/dptools/
> and the script dp_bands in it. See
> dp_bands -h
> for some help. Also, you can find a detailed example in DFTB+ recipes
> http://www.dftb-plus.info/documentation/
> for calculating DOS, PDOS and band structures.
>  Best regards,
>  Bálint
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/en/~b_aradi
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