<p>Are the kinks due to the derivative discontinuity in APW+lo ?</p>
<div class="gmail_quote">On Sep 22, 2012 8:11 AM, "John Rundgren" <<a href="mailto:jru@kth.se">jru@kth.se</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Peter Blaha,<br>
<br>
Here is a new test run on TiO2_rutile.vcoul extended into the Fourier<br>
domain on the assumption of the following units,<br>
<br>
v(j,jm1,jatom) in units of Rydberg*sqrt(4*pi),<br>
CVOUT(LM1) in units of Rydberg*radius(Bohr)**2.<br>
<br>
As a result the kinks in extended vcoul come out smaller than in the<br>
previous email "setrmt_lapw #2". See Attached file VC-TiO2-bis.ps .<br>
<br>
I shall be glad for help about units of potential and elimination of<br>
kinks. Is a meaningful max radius for the vcoul extension stored in the<br>
program?<br>
<br>
Best regards,<br>
John Rundgren<br>
KTH<br>
<br>
</blockquote></div>