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
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