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

[Gabriele Penazzi]

Hi Kim,

this seems a problem (or feature?) on the ase dftb+ interface, I cannot
recall such error message coming from DFTB+ itself. In that case you
should try to write in the ASE mailing list, the maintainers of the
DFTB+ interface are not DFTB+ developers.

If you use the internal DFTB+ driver for optimizing (which I suspect may
be faster) you would get your geometry as .gen and .xyz. dftb+ would not
care whether you want to write eigenvectors or not, this information is
not used for restart, only for post-processing.

Best
Gabriele


On 05/24/2016 12:06 PM, 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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-- 
--
Dr. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
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