[Wien] localization of Mn t2g orbital

[Pavel Novak]

Dear Shamik Chakrabarti,

the problem can be solved with the QTL program, but some effort is needed. 
QTL allows calculation of the density matrix with the 'user defined 
unitary transformation'. If you define the unitary matrix, so that it has 
zeros in the eg-states block, you'll get the orbital potential needed.
Another problem is that in run_lapw -orb script the LAPWDM and not QTL is 
used. As a result you'll have to modify also this script.

Regards
Pavel Novak


On Sun, 22 Mar 2009, shamik chakrabarti wrote:

> 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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