[DFTB-Plus-User] final magnetic moment for each atom in the system

Robyn.Shi at csiro.au Robyn.Shi at csiro.au
Fri Mar 15 03:24:42 CET 2013

Dear DFTB,

We did collinear spin polarization for our system and have got converged results. Might we ask you help to introduce how we can look at the final magnetic moment for each atom in the system, and furthremore to determine the magnetic properties, such as ferro, anti-ferro, or para? 

Many thanks.

Best regards,


From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] On Behalf Of Bálint Aradi [balint.aradi at bccms.uni-bremen.de]
Sent: Sunday, 10 March 2013 10:42 PM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] What is SCC error?

Dear Chao,

> What is SCC error? In the manual, it says that SCC error is the error in
> the charges, How to get the charges?

This is the error in the Mulliken charges: maximal difference between
the charges used to build the Hamiltonian and those obtained after the
diagonalization of the Hamiltonian. The latter you can see in
detailed.out. The charges used to build up the Hamiltonian are not given
out, they are created by mixing various previous charges.

Best regards,


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

More information about the DFTB-Plus-User mailing list