[DFTB-Plus-User] No file name eigenvec.out

Ben Hourahine benjamin.hourahine at strath.ac.uk
Tue May 24 12:31:58 CEST 2016

Hello Kim,

That behaviour is due to ASE, not DFTB+ (unless it is a modified version
of DFTB+).

For whatever reason it is requiring the wave function coefficients from
DFTB, the manual describes how to write these out (keyword in the
Options block for the version DFTB+ 1.2 release). You may want to ask an
ASE expert why its doing this.



On 24/05/16 11:06, Kim Jessica Novacek wrote:
> Dear DFTB Plus users,
> I had a problem with a geometry optimization. When the optimization finally ended after about 600 steps I got the following message:
> "No file name 'eigenvec.out', set WriteEigenvectors = Yes,
> if you wish to use additional electronic structure properties.
> For density dependent dispersion corrections, for instance!"
> And the calculation sterted from the beginning again.
> I run my calculations in ase and wanted at the end to write the geometry out in a .in file. Maybe it needed the eigenvec.out for that, couldnt find it and started again?
> Thank you very much for your kind help
> Best regards 
> Kim J. Novacek
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