[Wien] setrmt_lapw #3

John Rundgren jru at kth.se
Sat Sep 22 15:10:39 CEST 2012

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

Best regards,
John Rundgren

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