[DFTB-Plus-User] No file name eigenvec.out
Kim Jessica Novacek
Kim.J.Novacek at campus.lmu.de
Tue May 24 12:06:23 CEST 2016
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
Kim J. Novacek
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