[ADF-LIST] spin-orbit coupling in DOS calculation

Erik van Lenthe vanlenthe at scm.com
Mon Aug 9 13:33:47 CEST 2021

Dear Alireza,

The calculation of DOS in case of spin-orbit coupling is not implemented 
in the the auxiliary program dos https://www.scm.com/doc/ADF/Input/DOS.html

In ADF one can do an SFO analysis
https://www.scm.com/doc/ADF/Examples/TlH_SO_analysis.html
https://www.scm.com/doc/Tutorials/ElectronicStructureModelHamiltonians/TlHSpin-OrbitCoupling.html

Best regards,
Erik
SCM
> Hello everyone,
> I'm trying to calculate total density of states (DOS) for Bi in the 
> presence of spin-orbit coupling but it gives the following error:
> ===============
>  (KFERR) kfopvr: Attempt to open unknown variable :
> froc_A
>
>  iu:   1                                 A%NONE                 
> ams.results/adf.rkf
>    kf-unit with the error    1
> kfexit
> ===============
> When I remove the spin-orbit coupling from DOS calculation, it works 
> fine and tdos file is generated.
>
> Any comment is highly appreciated.
> Regards,
> Alireza
>
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