[DFTB-Plus-User] lattice constants in a periodic structure/ new version of code

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Mon Nov 17 14:56:41 CET 2008

Dear Axel Maeyens,

> I'm optinmizing periodic structures with the DFTB+ code. Is it possible to minimalize the energy with respect to the lattice constants? In other words, can the sizes of the periodic cell be optimized with, for example, conjugate gradient minimization?

  No, at the moment it is not possible yet to optimize the lattice
vectors in DFTB+.

> In a former mail, I was told that a new version of the code is expected, where it would be possible to give the atoms initial velocities (in order to simulate molecule impacts). When is this release expected?

  Indeed. Due to some other issues, the release is still delayed.
Jowever, this week I'll upload the beta version to the DFTB-PLUS.INFO
site, so that users can try it, despite some missing but planned
features. That version will contain the inital velocity settings.

  Best regards,


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

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