[DFTB-Plus-User] eigenvec.out

Bálint Aradi aradi at uni-bremen.de
Tue Oct 17 09:25:48 CEST 2017

Dear Alessandro,

> Let me clarify: if I have the following file "eigenvec.out" (H_2 O
> calculation):

> Are the eigenvector listed by columns? I mean, is the eigenvector matrix
> as following?

Yes, the first column represents the components of the respective

> I am puzzled about this point because I tried to compute C^T SC (using
> the overlap matrix in the file "oversqr.dat" as S) but I did not obtain
> an identity matrix, as I expected.

Please note, that if you switch on the writeHS option, there program
just builds H and S and writes them and stops. There are no SCC-cycles
made to reach convergence. Therefore, if you obtained your eigenvectors
from an SCC-calculation, you should make sure, that your read in the
charges.bin of that calculation (ReadInitialCharges = Yes), when asking
DFTB+ to write H and S. Then, the overlap you obtain should be
compatible with the eigenvectors and give the expected norm.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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