[Wien] setrmt_lapw #3

[Peter Blaha]

I don't know from where you get your data for plotting, so it is difficult to comment.
In any case, suggested "normalizations" contain

i) factors of sqrt(4pi) or 4pi  (or invers)
ii) factors of r, maybe r^2     (or inverse)

Just try them out and see how it goes.

In line 1486 if lapw0.F you find:

              V(IRAD,LM1,JATOM)=(VOLINT-SURFIN+LMOD*ZSHIFT)

Print the individual contributions and if I remember correctly you should see
that for irad=RMT ONLY SURFIN should contribute, because when solving the
Diriclet problem inside sphere, it is defined only up to a constant and the
constant is chosen such that at RMT the potential is determined only from outside.


Am 22.09.2012 15:10, schrieb John Rundgren:
> Dear Peter Blaha,
>
> Here is a new test run on TiO2_rutile.vcoul extended into the Fourier
> domain on the assumption of the following units,
>
> v(j,jm1,jatom) in units of Rydberg*sqrt(4*pi),
> CVOUT(LM1) in units of Rydberg*radius(Bohr)**2.
>
> As a result the kinks in extended vcoul come out smaller than in the
> previous email "setrmt_lapw #2". See Attached file VC-TiO2-bis.ps .
>
> I shall be glad for help about units of potential and elimination of
> kinks. Is a meaningful max radius for the vcoul extension stored in the
> program?
>
> Best regards,
> John Rundgren
> KTH
>
>
>
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-- 
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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
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