[DFTB-Plus-User] eigenvec.out

[Mani Farjam]

Dear All,

I am working on an application which involves graphene, a periodic system
for the purpose of the present question. I need the eigenvectors and the
overlap matrix for my application, which are conveniently provided by the
dftb+ code in eigenvec.out, eigenvec.bin and overreal.dat. Now my question
is why are the eigenvector coefficients in these files seem to be complex
conjugated. To check, I did the eigenvalue problem
                             H C = E S C
using H and S given in hamsqr1.dat and oversqr.dat, and the eigenvectors indeed
came out as complex conjugates of those in eigenvec.out file.

Thank you in advance for your comments.

Best regards,

Mani Farjam

--
Dr. Mani Farjam
School of Nano-Science, Institute for Research in Fundamental Sciences
Tehran, Iran