[DFTB-Plus-User] Up and down Spin Channels in band.out

[Bálint Aradi]

Dear Gautam Jha,

please note, that when using collinear spin, one diagonalizes two 
independent Hamiltonian (spin-up & spin down), resulting in two band 
structures.  When using spin-orbit coupling, only a single (2x2 
Pauli-type) Hamiltonian is diagonalized instead, resulting only in one 
band structure (with twice as many bands).

Best regards,

Bálint


On 03.03.23 09:13, Gautam Jha wrote:
> Hello,
> 
> 
> I have a query regarding the band.out file, after running the Spin orbit 
> coupling calculations the generated band.out file does not says anything 
> about up or down spin channels. Is it possible to print the up and down 
> information too?
> 
> 
> I also looked at "dp_bands -s" option which can give band files for each 
> channel but that script also relies on band.out (which has no mention of 
> if its up or down)?
> 
> 
> Kind Regards,
> 
> Gautam Jha
> 
> TU Dresden
> 
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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