[Wien] Divalent/trivalent Al2Eu

[Pavel Novak]

Dear John,

you have several options. First, you could use the 'open core 
approximation' that allows you to fix number of 4f Eu electrons. Second, 
you could run the frozen spin method, as I do not think there will be much 
magnetism on either Al or Cd, this will allow to fix the Eu spin. Finally 
you may run the calculation with simple, constant orbital potential for 
the 4f spin up states. This you have to prepare by hand putting something 
like -0.1 Ry on diagonal vorbup elements (all other elements=0). This will 
make Eu more attractive for electrons. You have, however, be careful not 
to make the potential too attractive.

Pavel
 On Fri, 22 May 2009, John Bevington wrote:

> 
> Dear WIEN2k users,
> 
> I'm calculating EFG's for Al2Eu with cadmium impurities.  When I use GGA I get EFG values that are consistent with trivalent Eu.  Is there a way to force Eu to be divalent?  Or should I use a hybrid potential instead of GGA?  Any suggestions/comments would be greatly appreciated.
> 
> Thanks,
> 
> John Bevington
> 
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