[Wien] [WIEN]about the file case.radwf

[Peter Blaha]

This is not so easy to describe as it depends on your input.

SRC_lapw2> grep 'write(23' l2main.F  (to find the lines, but then have 
to look into the code and search for "write(23" in an editor)

in MODUS=ALM
            write(23,4645)jatom,jri(jatom),r0(jatom),dx(jatom),rmt(jatom)
            write(23,*) l
   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))

So here it writes the large and small component of the scalar 
relativistic radial wavefunction (RRAD1/2) and its energy derivative 
(RADE1/2) (they are usually called u and u-dot in papers about LAPW) as 
well as the radial wf. (large and small component) of up to 3 different 
"local orbitals" (typically "lo" of APW+lo, then "LO" (at the energy of 
the second line for one l in case.in1) and eventually a "relativistic 
p-1/2 LO".



in MODUS=ALMD the printout has a different order and format, prints also 
the radial mesh and first "jlo" local orbitals, then the large component 
of u and u-dot, then the small component.

            write(23,4645)jatom,jri(jatom),r0(jatom), &
            write(23,'()')
            write(23,*) 'LO:  ',l,jlo
            write(23,'(3e20.10)') &
               (R(jrj),a1lo(jrj,jlo,l),b1lo(jrj,jlo,l),jrj=1,jri(jatom))
           write(23,'()')
            write(23,*) l
            write(23,'(3e20.10)') (R(jrj),RRAD1(jrj,l),RADE1(jrj,l), &
            write(23,'()')
            write(23,*) l
            write(23,'(3e20.10)') (R(jrj),RRAD2(jrj,l),RADE2(jrj,l), &


On 03/31/2015 01:03 PM, 剑去无痕 wrote:
> Hello,
> my question is about the radial function in the Bloch eigenfunction,
> as I know, the information of the radial function is saved in the file:
> case.radwf,
> and the first line is about the function:
> r(n)=r0*exp[(n-1)*x]
>
> Thus I'd like to know the meaning of the other data in the file.
> Think you!
>
> X.Y.Bo,NJU,China
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------