[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 73, Issue 1: about plotting DOS

[Bálint Aradi]

Dear Xiaobao,

> Here since i did not want to have PDOS, so i commented out those
options (I think it is fine for DOS calculation). Which version have you
used for this calculation? I am using version "dftbp-negf_4198".

That explains it! DFTB+NEGF is derived from an older version of DFTB+
where the band.out file does not contain the weights of the k-points,
the output for the DOS is, therefore not normed properly. (It just adds
up the contributions of the various k-points without weighting them...)

  Best regards,

  Bálint


Ps. It seems, that DFTB+NEFG has a bug when you calculate periodic
systems where the matrix of the lattice vector is not symmetric (like
your TiO2). I'll upload a fixed version later this week.

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 263 bytes
Desc: OpenPGP digital signature
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20140205/2e44e3c0/attachment.sig>