[Wien] Radial wave function at Fermi level

[Peter Blaha]

case.radwf contains info about the radial mesh and then

            if (l.le.lomax) then
               write(23,4646) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), &
                    a1lo(jrj,1,l),b1lo(jrj,1,l),a1lo(jrj,2,l),b1lo(jrj,2,l), &
                    a1lo(jrj,3,l),b1lo(jrj,3,l),jrj=1,jri(jatom))
            else
               write(23,4647) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), &
                     jrj=1,jri(jatom))
            endif

RRAD1 and RRAD2 are the large and small component of the radial wf. (it is actually
multiplied by the distance r, i.e. r*u)
RADE1 and RADE2 are the corresponding energy derivatives

and a1lo,b1lo are the same for the local orbitals.

To get u_l (r, E_F) you should set the energy parameter in case.in1 to EF,
and then rerun lapw1 and lapw2.


Shin-ya Ayukawa schrieb:
> Dear Wien2k users,
> 
> I'm trying to calculate the free-scattering DOS, so I want to obtain
> radial wave function at Fermi level, u_l (r, E_F).  I already have the
> case.radwf file, but I don't know if case.radwf contains u at E_F.
> 
> Can someone tell me what each column means except for atom and radial
> mesh parameters in the case.radwf file ?
> Thanks in advance.
> 
> regards,
> Shin-ya Ayukawa
> 
> _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Shin-ya Ayukawa
> Department of Applied Physics
> Tohoku University
> e-mail : ayu at teion.apph.tohoku.ac.jp
> Tel :   +81-22-795-7977
> FAX : +81-22-795-7975
> _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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