<DIV>Dear kevin</DIV>
<DIV> </DIV>
<DIV>I still have the problem to convert the wave function in WIEN2k to FDMNES.</DIV>
<DIV> </DIV>
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<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff size=2>>These numbers are the value of the core state wave function at every point of the logarithmic >mesh used inside of a muffin tin (i.e., they are Fcore(r(i)), and r(i) = R0 * exp[(i-1)*dx] , dx = >ln[RMT/R0] / (NPT-1) , and you find RMT, R0 and NPT in case.struct for every atom; NPT is >usually 781). </FONT></SPAN></DIV>
<DIV><SPAN class=891253407-17092003></SPAN> </DIV>
<DIV><SPAN class=891253407-17092003>What is the exact expression for Fcore(r(i))?</SPAN></DIV>
<DIV><SPAN class=891253407-17092003><FONT color=#0000ff></FONT></SPAN> </DIV>
<DIV><SPAN class=891253407-17092003><FONT color=#0000ff>>There are TWO sets of numbers because the wave function has a large (first >set) and >small component (it's a two-component function).</FONT></SPAN></DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff size=2>>So, select the core orbital that you want, and copy/paste the corresponding numbers; or write >a simple program that does this for you.</FONT></SPAN></DIV>
<DIV><SPAN class=891253407-17092003><SPAN class=891253407-17092003></SPAN></SPAN> </DIV>
<DIV><SPAN class=891253407-17092003><SPAN class=891253407-17092003>Can I just simply add the two component together as the final core orbital.?</SPAN></SPAN></DIV>
<DIV><SPAN class=891253407-17092003><FONT color=#0000ff></FONT></SPAN> </DIV></DIV><BR><BR>Yanming Ma Ph.D<br>Steacie Institute for Molecular Sciences,<br>National Research Councils of Canada,<br>Ottawa, Ontario<br>K1A 0R6<br>Canada<p><hr SIZE=1>
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