[DFTB-Plus-User] iterated process of MD jobs

Bálint Aradi aradi at uni-bremen.de
Thu Nov 14 13:07:29 CET 2019

Dear Young,

Welcome among the DFTB+ users! :-)

> I. I am familar with DFT calculation but not yet to many tasks of DFTB
> program (DFTB+) (although I am familar with single point calculation of
> DFTB+).
> Would you briefly indicate what keywords I should use for "optimization"
> and "MD" works respectively?
> Where can I have detailed input examples of "optimization" and "MD"
> works for DFTB+?

See the DFTB+ recipes for tutorials. Both, geometry optimisation (basic
usage) and MD are covered there.

> 2. To perform repeated DFTB+ jobs (with small increase of Ly at every
> job) using one input script, what commands (like "for" in C language)
> should I use in the DFTB+ script?

The DFTB+ input does not offer loops. However, by using DFTB+ within the
Atomic Simulation Environment (ASE, https://wiki.fysik.dtu.dk/ase/), you
can easily define such constructs in Python.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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