[DFTB-Plus-User] the electronic density output during MD simulation

[Bálint Aradi]

Dear Young,

> Is there an example file for liquid MD simulation (e.g., water) using dftb+?

I'd say, you can take an appropriate MD simulation file for any other
(molecular or solid) system as a template, which should be a good
starting point.

> To output the electronic densities (cube files) of the system
> periodically during MD simulation, what keywords should we use?

That does not work out of the box yet. Since DFTB is a very efficient
method, generating a density on a grid is orders of magnitude slower
than a typical total energy calculation. Therefore, you should calculate
the density only for selected snapshots anyway.

Currently, the strategy I'd suggest is to pick out relevant geometries
from your trajectory, recalculate them again with the right output
options and calculate the densities with waveplot.

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/