[DFTB-Plus-User] eigenvec.out

Benjamin Hourahine benjamin.hourahine at strath.ac.uk
Sat Oct 12 16:51:37 CEST 2013


Dear Mani,

you have an arbitrary global phase of pi, this is harmless for the properties of the system
(eigenvectors are defined up to a global phase). 
As to why its happening this could either be due to working with the transpose of the 
matrices (most likely) or a slightly different eigensolver.

Regards

Ben

      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

  Strathclyde 2012 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263
________________________________________
From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] on behalf of Mani Farjam [farjam at nano.ipm.ac.ir]
Sent: 12 October 2013 12:25
To: User list for DFTB+ related questions
Subject: [DFTB-Plus-User] eigenvec.out

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

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