[Wien] setrmt_lapw #3

[Peter Blaha]

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),

As I said, I'm not sure where your v comes from, but most of the time it should
also have a r^2 factor !?


> 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?

Our program NEVER have any extensions of vcoul (spherically symmetrized) above RMT.
You have to find out, until what distance a spherical approximation is still ok.

For me it is always clear: If some results depend crucially on the size of a reasonably
chosen sphere, the spherical averaging procedure is problematic and one should consider
to extend the formalism to full (non-spherical potentials.



-- 
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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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