[Wien] (no subject)

[Peter Blaha]

> I use an open core treatement

I guess you know that "open core" treatment of 4f states is a crude 
approximtion and usually LDA+U is "better".

> I change the energy parameter of the f-electrons in GdH22,5.in1 file to
> something like -1.0 Ry to avoid to be found the 4f-states by the lapw1,
> see the link:
>            3   -1.00      0.005 CONT 1

With this input, the 4f energy is still "searched". Look into case.scf1 
abd check what it really used as energy parameter. (Probably you should 
set the "search" to 0.000)


> Comparing the open core and regular treatments for F charge:
>      :PCS002: PARTIAL CHARGES SPHERE =  2
> S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
>      :QTL002: 2.1972 6.0689 0.7837 0.6085 2.0249 4.0441 0.0000 0.1006
> 0.1934 0.1028 0.3869 0.0000
>      :QTL002: 2.2015 6.0795 0.7840 7.3901 2.0274 4.0522 0.0000 0.1018
> 0.1953 0.0956 0.3912 0.0000
>
> I don't know what to do next so as to have nearly 0.0 4f valence
> electrons instead of 0.6085 ?

This was explained in a previous reply. You will never have 0.00 4f 
electrons. We even have "g"-electrons (and all the way up to l=8 or 10), 
as this is NOT an LCAO basis set, but a "partial wave expansion".
-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671