[Wien] localization of Mn t2g orbital

[shamik chakrabarti]

Dear Peter Blaha and Pavel Novak Sir,
    Thank you  for your response...we will try  first the option given by
Dr.Peter Blaha Sir..that is whether we can remove the potential for eg
orbital explicitely from case.vorbup/dn by comparing case.dmatup/dn and scf2
file...although the solution seems to be a bit tough.... we will try and let
you know if we get any improvement of the result....Sir, thank you again for
your replies and suggestions...

Shamik Chakrabarti
M.Tech(Solid State Technology)
IIT Kharagpur
INDIA

On Mon, Mar 23, 2009 at 1:09 PM, Pavel Novak <novakp at fzu.cz> wrote:

> 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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