[DFTB-Plus-User] DFTBD3 instalaltion help.

[Bálint Aradi]

Dear Siddheshwar,

> I was reading the manual and came to knwo that the binaries of dftb+
> have to compiled along with the dftbd3 libraries. But I see that in 64
> bit version, ONLY compiled binaries are available. Then how should I
> include D3 in that? I need guidance please. I have already downloaded
> the "dftd3-lib-master" zip file already.

DFTB+ does *NOT* have to be compiled with dftd3-lib. On the contrary, we
usually rather recommend to build it without dftd3-lib due to
distribution restrictions of the obtained binary, since the licenses of
the two codes are incompatible.

However, in case you want to use Grimmes D3 dispersion within DFTB+, you
can build it with it. You must then set

WITH_DFTD3 := 1
COMPILE_DFTD3 := 1

in make.config. Additionally, you should download the D3-library with

./utils/get_opt_externals dftd3

Then, if you build DFTB+, it would automatically compile and link DFTD3.

  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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