[Wien] Slater Integrals

[Peter Blaha]

Within LDA+U in SRC_orb only the well know relations between Slater 
integrals are used and in particular F0 is set to U:

       F(0)=U
       if(l.eq.2)then
! d-states: ratio r42=F(4)/F(2)= 0.625 ([1])
       r42=0.625
       F(2)=14.*J/(1.+r42)
       F(4)=F(2)*r42
       write(6,100)f(0),F(2),F(4)
100   format(' Slater integrals F0, F2, F4',3f8.3,' Ry')
       endif
       if(L.eq.3)then
! f-states: see Solovyev et al. Phys. Rev. B50, 16 861 (1994), ref. 33
       r42=451./675.
       r62=1001./2025.
!      F(2)=3.*J/(1.+r42+r62)
       F(2)=3.*J/(2.d0/15.d0+1.d0/11.d0*r42+50.d0/429.d0*r62)
       F(4)=F(2)*r42
!      F(4)=F(4)*r42
       F(6)=F(2)*r62
       write(6,102)f(0),F(2),F(4),F(6)
102   format(' Slater integrals F0, F2, F4, F(6)',4f8.3,' Ry')
       endif

I think when using OP, subroutine parop is called and this might give 
you the values you are interested in.

Also in lapw0.F some slater parameters are calculated when you use EECE 
(or HYBR) methods.

Regards

Gerhard Fecher schrieb:
> Hi Peter,
> is it possible to find somewhere the Slater integrals if calculating with LDA+U
> the output or scf files seem to contain only the values (F0, F2, F4 for d orbitals) 
> scaled to the input values of U and J.
> 
> Ciao
> Gerhard
> 
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------