[Wien] 4f and LDA+U

[Stefaan Cottenier]

> Regarding the two different values of  Ef, I checked  case.inorb and it 
> seems ok. U is applied only on the  f states of Nd:

Yes, that file seems to be fine.

>   1  2  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>   1 1 3                          iatom nlorb, lorb
>   2 1 3                          iatom nlorb, lorb
>    1                              nsic 0..AFM, 1..SIC, 2..HFM
>    0.625 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J 
> and J=0
>    0.625 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J 
> and J=0

> the calculation are performed as follow :
> 
> runsp_lapw -p -fc 0.1
> save_lapw case1

<here lapwdm?>

> runsp_lapw -orbc -p -fc 0.1
> save_lapw case2
> runsp_lapw -orb -p -fc 0.1.
> 
> x lapw2 -qtl -c -up  -p
> x lapw2 -qtl -c -dn  -p

This is OK, but I'm not sure whether your -orbc step has any effect. 
With orbc, the orbital potential is calculated from the existing density 
matrix (case.dmat*), without updating these later on. In your 
description, there are no dmat files present yet (I did not verify how 
wien2k deals with that). You could run lapwdm (with the same options as 
lapw2) once at that stage.

Can you show by output where you get this information on 'two different 
fermi energies'? You have to look in case.scf, not elsewhere.

Stefaan