[DFTB-Plus-User] Geometry and Lattice Optimisation Problems

[Andrew Tarzia]

Hi,

I have been trying to optimise a literature Covalent Organic Framework
structure with both the matsci-0-3 (recommended by DFTB.org) and the
mio-0-1 (recommended by another researcher in this field who has
successfully used it before). All test structures from papers successfully
optimised in no time.

With both skf packs I have had trouble optimising structures with Nitrogens
present. The matsci pack works fine for COBH.

The problem is the structure of aromatic sections that become deformed (and
non planar).

Has anyone experienced this? Is it an issue with my simulation or the skf
files?

Cheers,

Andrew

*Andrew Tarzia*. Honours Student.
School of Chemistry and Physics | University of Adelaide |
andrew.tarzia at gmail.com | +61 8 8303 4248 |
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