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

Axel Maeyens axel.maeyens at ua.ac.be
Tue Oct 21 14:08:51 CEST 2008

Dear DFTB+ users,

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?

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?

Thanks in advance.

Best wishes,
Axel Maeyens


Research Group PLASMANT
Department of Chemistry,
University of Antwerp
Universiteitsplein 1,
2610 Antwerp, Belgium

office: B2.32
phone: +32-(0)3-820.23.82
fax: +32-(0)3-820.23.76
mail: axel.maeyens at ua.ac.be

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