[DFTB-Plus-User] eigenvec.out

[Bálint Aradi]

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
eigenvector.

> 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,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 819 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20171017/a0f84691/attachment.sig>