[DFTB-Plus-User] eigenvec.out

Bálint Aradi aradi at uni-bremen.de
Tue Oct 17 11:21:02 CEST 2017

Dear Alessandro,

> I actually did some calculations using either "ReadInitialCharges =
> Yes" or "ReadInitialCharges = No", but surprisingly I got the same
> overlap matrix (whereas the Hamiltonian in "hamsqr.dat" was different
> in the two cases).

Of course you are right, I was just typing faster than thinking, since
the overlap would be indeed independent, whether you read charges or not.

> Driver = ConjugateGradient { MovedAtoms = 1:3 MaxForceComponent =
> 1.000000000000000E-008  # Extremely small! MaxSteps = 100 
> OutputPrefix = "geom.out" }

Are you moving the atoms? If yes, when is the geometry you use when
writing out H and S the same as the last geometry in your optimisation?

I tried it now for an H2O-molecule, and Ci^T S Cj gives the expected
result (delta_ij).

  Best regards,


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

-------------- 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/cadf80a0/attachment.sig>

More information about the DFTB-Plus-User mailing list