[Wien] Forces with spin-orbit interaction

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.be
Thu Sep 7 15:25:22 CEST 2006


> After thorougly reading the mailing list, I get the understanding
> that mini cannot be used with spin-orbit. But what about
> force convergence with spin-orbit. For example
>  
> runsp_lapw -so -i 40 -ec 0.00001 -cc 0.0001 -fc 1
>  
> I know -ec and -cc can be used with -so but I'm not
> sure about -fc.

As soon as -so is used, forces are not meaningful any more in wien2k 
(not implemented). The switch -fc will technically work, but the number 
you get for the force should not be used for anything.

Stefaan

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