[DFTB-Plus-User] dftb+ 18.2: Support for TD-DFTB / DftD3

[Bálint Aradi]

Dear Marty,

> First, the user wants to run TD-DFTB-based calculations, which appears
> to require use of ARPACK/ARPACK-NG. It seems like these libraries are
> serially only. As such, my first question is: Must we build a
> serial-only version of dftb+ with TD-DFTB/ARPACK-NG support for these
> calculations? I just want to confirm as I'm not too familiar with dftb+
> myself.

The current build system links the ARPACK library only for the serial
build, so yes, you would have to use the serial build.

> Second, we'd previously successfully built an MPI/Scalapack-based
> version of v18.1 with the DFTD3 dispersion library. However, we're
> running into problems with v18.2. Has anyone else had build issues with
> v18.2 when including DFTD3?

I don't see any reasons why it should not work. I can compile 18.2 with
MPI and with DFTD3 without problems. In case, you did not sort it out
yet, can you give more details about your build failure?

  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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