aradi at uni-bremen.de
Tue Oct 17 09:25:48 CEST 2017
> Let me clarify: if I have the following file "eigenvec.out" (H_2 O
> 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.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
-------------- next part --------------
A non-text attachment was scrubbed...
Size: 819 bytes
Desc: OpenPGP digital signature
More information about the DFTB-Plus-User