[Wien] setrmt_lapw #2

[Peter Blaha]

I did  not look into your program, but I don't think it is correct.

If you look into  Weinert's formalism (reference from the UG, sect. about lapw0),
how the coulomb potential is created, then it becomes clear that at RMT it comes
solely from the Fourier coefficients of V_coul, and only further inside another
contribution from the charge density inside spheres contributes too.
You should also be able to verify this from looking into the code directly.

Thus such a potential expansion should be at least continuous.

Am 22.09.2012 11:32, schrieb John Rundgren:
> Dear Peter Blaha,
>
> Thanks for a routine transforming Fourier data into spherical harmonic
> ones. For test purpose I have rewritten it somewhat (Attachment
> lapw0-routine.F) and inserted it in SRC_lapw0/lapw0.F after line 1588.
> Spherical TiO2rutile.vcoul and its extension into the Fourier domain are
> printed out. The max radius is an ad hoc value.
>
> The test result is illustrated by potential curves in Attached files
> VC-TiO2.ps and VClog.txt. The extended potential curves show remarkable
> kinks at setrmt_lapw/rmt.
>
> Question: is my programming correct or false? If correct, how can WIEN2k
> smooth out the kinks?
>
> 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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