[DFTB-Plus-User] spin polarisation + xTB

[Sebastian Ehlert]

Hi Toufik,

generally adjusting the SpinConstants/ShellResolvedSpin value is only
possible if ShellResolvedSCC is set to false. For the xTB Hamiltonian
I'm setting the latter always to true by default (apparently in the
DFTB Hamiltonian it defaults to false) but I don't exactly recall why.
I should check whether the ShellResolvedSCC is actually required for
xTB or just set by mistake.

You can overwrite ShellResolvedSCC in the xTB Block and than adjust the
SpinConstants to atom only.

All the best
Sebastian


On Thu, 2022-02-24 at 13:39 +0000, toufik esssakhri wrote:
> Dear all,
> when considering spin polarization using xTB Hamiltonian I am getting
> error
> Path: dftbplusinput/Hamiltonian/xTB/SpinConstants/ShellResolvedSpin
> Line: 43-43 (File: dftb_in.hsd)
> 
> and it works when I remove "ShellResolvedSpin" keyword but I keep the
> spin constants
> ordered with respect to the pairs of shells they couple; ie Wss Wsp
> Wsd ....Wdd.
> Are the spin constants shell resolved?
> 
> === not working input
> ...
>   SpinConstants = {
>     ShellResolvedSpin = Yes
>     C = { -0.0306  -0.0251  -0.0251  -0.0255 }
>     F = { -0.0370  -0.0312  -0.0312  -0.0299 }
>     O = { -0.0352  -0.0296  -0.0296  -0.0278 }
>     H = { -0.0717  -0.0717  -0.0717  -0.0717 }
>   }
> ...
> 
> === working input...
>   SpinConstants = {
> # ShellResolvedSpin = Yes
>     C = { -0.0306  -0.0251  -0.0251  -0.0255 }
>     F = { -0.0370  -0.0312  -0.0312  -0.0299 }
>     O = { -0.0352  -0.0296  -0.0296  -0.0278 }
>     H = { -0.0717  -0.0717  -0.0717  -0.0717 }
>   }
> ...
> Best regards,
> Toufik
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