farjam at nano.ipm.ac.ir
Sat Oct 12 13:25:24 CEST 2013
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.
Dr. Mani Farjam
School of Nano-Science, Institute for Research in Fundamental Sciences
More information about the DFTB-Plus-User