[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
Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
More information about the Wien
mailing list