[Wien] orbital moments

[Stefaan Cottenier]

For the input '1 3', the XOP values are exactly the orbital moments you 
want to have (in columns for up, dn and total, see the header line).

Stefaan


bothina hamad wrote:
> Dear Wien users,
>                         I am doing spin-orbit calculations, after 
> converged calculations, I run
> x lapwdm -so -c -up
> 
> this by changing r-index and l,s-index to 1 3 in case.indmc ,
> However, I get the case.scfdmup  with only the XOPXXX  values, which I 
> can not figure out what do they mean exactly,  the ORBXXX values are not 
> written in this file, that without having any error messages.
> 
> So can someone tell me whay is it the case, and what do these XOP values 
> refer to please.
> 
> Best regards
> Bothina
> 
> 
> 
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-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be