[Wien] Treating f states of rare earth ions as core states

[Peter Blaha]

Yes, this is very easy.

You can put the 4f into case.inc with the desired fixed number of 
electrons (and eventually add a "shift" to that atom, so that lcore 
always finds positive eigenvalues, see UG or the lecture notes of Pavel 
Novak in the textbook section of wien2k.at).

Then you put the E-parameter of the 4f state in case.in1 from 0.3 to eg. 
2.0, thus the 4f states are excluded in the basis and you reduce the 
number of valence electrons NE in case.in2 so that you have the proper 
charges.

On 02/22/2017 07:19 AM, Avijeet Ray wrote:
> Dear Wien2k community and Prof. Blaha,
> I am trying to do some calculations of rare earth transition meta
> oxides. I want to know if it  is possible to treat f states of rare
> earth ions as core states as can be done in vasp without applying U.
>
> Thanking you
> Avijeet
>
>
>
> --
> Avijeet Ray
> Research Scholar
> Department of Physics
> Indian Institute of Technology Roorkee
> Roorkee -247667
> Uttarakhand
> India
> Mob: +91 8938908313
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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