[Wien] localization of Mn t2g orbital

[Peter Blaha]

This cannot be done automatically in WIEN2k.

However, it is fairly easy to edit case.vorbup/dn and remove any 
potential for the eg orbitals.
Now comes the next question: which are the eg orbitals ?

I suggest you check case.dmatup/dn and compare it with the numbers in 
the scf2 file. (You also need to consider the off-diagonal terms).

shamik chakrabarti schrieb:
> Dear Peter Blaha Sir,
> 
>                                         As given in user guide of WIEN2k 
> we can apply LSDA+U method for say Mn d orbital by putting the value of 
> lorb=2 in case.inorb file. But if we want to localize only Mn d t2g 
> orbital while excluding eg orbital explicitly then what we should have 
> to do?..as it  may be necessary to apply LSDA+U method only to t2g 
> orbital for getting ground state of some compound.
> 
> with best regards,
> 
> Shamik Chakrabarti
> M.Tech
> IIT Kharagpur
> India
> 
> 
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