[Wien] About orbital magnetic moment in LSDA+SO calculation

[whoming]

Dear Stefaan,
      Thank you very much! It's so clear and detail.
      Best wishes!

Yours,
whoming
----- Original Message ----- 
From: "Stefaan Cottenier" <Stefaan.Cottenier at fys.kuleuven.ac.be>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Saturday, October 11, 2003 5:28 PM
Subject: Re: [Wien] About orbital magnetic moment in LSDA+SO calculation


> 
> >         Where can I find the spin and orbital magnetic moment
> > after the SCF convergency of LSDA+SO calculation?
> 
> The spin moment is always in :MMI.
> 
> The orbital moment is in :ORB if LDA+U is used. In all other cases, 
> you have to run lapwdm after reaching convergence (just a few seconds):
> 
> x lapwdm (+ exactly the same switches as you find after lapw in your 
> case.dayfile)
> 
> The output of lapwdm depends on the parameters in the last line of 
> case.indm(c): '0 0' gives the spin and orbital moments in 
> case.scfdmup, together with much other information. '1 3' gives just 
> the orbital moment.
> 
> You need to run lapwdm only for -up.
> 
> Make sure to use the very latest version, in order to avoid a recently 
> corrected bug.
> 
> Stefaan
> 
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