[Wien] setrmt_lapw #3

[Laurence Marks]

Are the kinks due to the derivative discontinuity in APW+lo ?
On Sep 22, 2012 8:11 AM, "John Rundgren" <jru at kth.se> wrote:

> 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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