[Wien] Slater Integrals

[Pavel Novak]

short comment: in LAPW0 the integration is performed in atomic sphere
only, so Slater integrals will depend (slightly) on RMT. They are of
course unscreened.

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, Gerhard Fecher wrote:

> 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
> >
>
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