[Wien] Slater Integrals

[Gerhard Fecher]

Thanks,
I will find them.

I just like to compare some of these integrals to atomic Hartree Fock calculations.

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Pavel Novak [novakp at fzu.cz]
Gesendet: Sonntag, 1. März 2009 12:10
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Slater Integrals

Dear Gerhard,

Slater integrals are calculated in LAPW0 when using the hybrids or 'exact
exchange'. They are then printed and saved in the file to be used by ORB.

Regards
Pavel
_________________________________________________
Dr. Pavel Novak
Department of Magnetism and Superconductivity
Institute of Physics AS CR
Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
tel: +420 2 20 318 532
e-mail: novakp at fzu.cz

On Sun, 1 Mar 2009, Peter Blaha wrote:

> 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
> > _______________________________________________
> > 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
> -----------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien