[DFTB-Plus-User] Problem with SCC correction when calling DFTB+ externally via ASE

Robin Shannon robin.shannon at bristol.ac.uk
Wed Nov 22 16:34:57 CET 2017


I have been calling DFTB+ as an external forcefield for use in my own trajectory code utilising the ASE python package. When running DFTB+ without an SCC correction all appears normal however this changes when I apply an SCC correction. For example I have a number of small molecule input files for which  geometry optimisations  converge readily within DFTB+ but which atomise when I use the DFTB+ forces with the ASE optimisers. This is not due to a problem with the ASE optimisers since without the SCC correction both DFTB+ and ASE give identical results.

I assume this something todo with they way DFTB+ uses converged SCC solutions from a previous step but if anyone has advice on using DFTB+ as a external forcefield I would be grateful.

Many thanks
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