[Wien] open core calculation of bcc Yb

[saeid jalali]

> I want to do open core calculation for 4f electrons
> of fcc-Yb.

I suggest to use LDA+U instead of the old open core
treatment.

> 1. What is the physical meaning of this sentence "in
> case.in1: put the
> energy parameter for the f-electrons at a low (or
> high) value (e.g.
> -1.0 Ry, fixed, no search), such that the 4f states
> will not be found
> by lapw1:

As it comes from open core name you are going to put
4f into the core within open core calculatop. So this
can be interprated as the first step of removing the
4f electrons from valence states.

> In other word ,is it true that I put the energy
> parameter in line
> <----- of case.in1 -100 Ry?

For more realization let think a moment what open core
is expected to do for us, and why we are using open
core or generally what the problem is.

The problem is the weaknes of L(S)DA in calculating 
First density of 4f-states: the L(S)DA puts the 4f-DOS
at Femi sea which is wrong for localzed electrons. So
-1.0 Ry also is quiet far from Fermi level and also it
is (as oppsed to your extremmly small -100 Ry) in the
window interval.

 
> 2.Is it true that I add The downward shift in
> case.inc more than 0.70

This shif of energy can be varied, e.g. more or less
from 0.50 to 2.00 Ry: see the procedure discussed (by
Stefaan) in the FAQ.


> (for example 2) ?
> 16 0.70     NUMBER OF ORBITALS (EXCLUDING SPIN),
> SHIFT ,<--------------
> 1,-1,2               ( N,KAPPA,OCCUP)
> 2,-1,2               ( N,KAPPA,OCCUP)
> 2, 1,2               ( N,KAPPA,OCCUP)
> 2,-2,4               ( N,KAPPA,OCCUP)
> 3,-1,2               ( N,KAPPA,OCCUP)
> 3, 1,2               ( N,KAPPA,OCCUP)
> 3,-2,4               ( N,KAPPA,OCCUP)
> 3, 2,4               ( N,KAPPA,OCCUP)
> 3,-3,6               ( N,KAPPA,OCCUP)
> 4,-1,2               ( N,KAPPA,OCCUP)
> 4, 1,2               ( N,KAPPA,OCCUP)
> 4,-2,4               ( N,KAPPA,OCCUP)
> 4, 2,4               ( N,KAPPA,OCCUP)
> 4,-3,6               ( N,KAPPA,OCCUP)
> 4, 3,6               ( N,KAPPA,OCCUP)
> 4,-4,7               ( N,KAPPA,OCCUP)
> 
> Thanks
> Vahid ghanbarian,
> M.s student of condensed matter physics
> University of Tehran
> Iran
> 
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> Wien at zeus.theochem.tuwien.ac.at
>
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> 


		
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