[DFTB-Plus-User] No file name eigenvec.out
benjamin.hourahine at strath.ac.uk
Tue May 24 12:31:58 CEST 2016
That behaviour is due to ASE, not DFTB+ (unless it is a modified version
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
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
Dr. B. Hourahine, SUPA, Department of Physics,
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