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

[Kandes, Martin]

Hi DFTB community,


I'm working with a user to build the latest version of dftb+ (v18.2) on our system. They have a few different requirements.


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.


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?


Any insights you can provide would be much appreciated.


Thanks,


Marty Kandes

SDSC HPC User Services Group
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20190326/1bd380a4/attachment.html>