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<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff size=2>Hello
yanming,</FONT></SPAN></DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff size=2>the
core states are calculated in every scf-cycle by the program lcore. You
can find the core orbitals in the file case.corewf.</FONT></SPAN></DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff size=2>It is
organised as follows :</FONT></SPAN></DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff size=2>for
every (inequivalent) atom </FONT></SPAN></DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff
size=2> for every core orbital of this atom (as listed in
case.inc)</FONT></SPAN></DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff
size=2> two times 781 floating point
numbers.</FONT></SPAN></DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<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). 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></FONT></SPAN> </DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff
size=2></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><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff size=2>Good
luck,</FONT></SPAN></DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff size=2>let me
know if you have any more problems,</FONT></SPAN></DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff
size=2>Kevin.</FONT></SPAN></DIV>
<DIV><SPAN class=891253407-17092003><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<BLOCKQUOTE style="MARGIN-RIGHT: 0px">
<DIV></DIV>
<DIV class=OutlookMessageHeader lang=nl dir=ltr align=left><FONT face=Tahoma
size=2>-----Oorspronkelijk bericht-----<BR><B>Van:</B> yanming Ma
[mailto:ymma66@yahoo.com] <BR><B>Verzonden:</B> woensdag 17 september 2003
0:17<BR><B>Aan:</B> WIEN<BR><B>Onderwerp:</B> [Wien] Initial wave
function<BR><BR></FONT></DIV>
<DIV>Dear Users,</DIV>
<DIV> </DIV>
<DIV>Does anyone have the experience to extract the wave function of the
initial core orbital in WIEN2k? I need the initial wave function for
another code, FDMNES. How can I get the wave function of the initial core
orbital from WIEN2k? </DIV>
<DIV> </DIV>
<DIV>I will highly appreciate your help.</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<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
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