[DFTB-Plus-User] Spin Polarized calculations with SOC

[Bálint Aradi]

Dear Anshu Gaur,

The parser stopping without any error message is super-strange and 
should not happen regularly. Could you eventually make an issue on Github

https://github.com/dftbplus/dftbplus/issues

and upload relevant files, so that we can reproduce the issue?

Best regards,

Bálint

On 27.02.23 06:29, agaur wrote:
> Dear All,
> 
> I am trying spin-polarized calculations (with defined spin constants) 
> with spin-orbit coupling for carbon nanostructures. The calculation ends 
> normally when I do not specify Spin Polarization block (but without any 
> apparent effect of SOC). When I specify the Spin Polarization, the 
> calculation ends at the parsing stage without printing any error. I am 
> using 3ob SK parameters without ShellResolvedSCC in DFTB Hamiltonian. 
> The relevant portions of the dftb_in.hsd are given below. Is there 
> anything wrong with the format (I am following the format given in the 
> manual).
> 
> Any help/insights are much appreciated.
> 
> ------
> 
> #Spin Polarization
> 
> ShellResolvedSpin = Yes
> SpinConstants = {
> C = {
> # Wss Wsp Wps Wpp
> -0.031 -0.025 -0.025 -0.023
> }
> }
> 
> #Spin-Orbit Coupling
> 
> SpinOrbit = {
> C [eV] = {0.0 0.012}
> }
> 
> ------
> 
> Thanks,
> 
> Anshu Gaur
> 
> 
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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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