<DIV>Dear Peter and kevin,</DIV>
<DIV> </DIV>
<DIV>Thanks very much for your information.</DIV>
<DIV>I will let you know if I have any problem.</DIV>
<DIV> </DIV>
<DIV>Best Wishes!</DIV>
<DIV> </DIV>
<DIV>Yanming <BR><BR><B><I>Jorissen Kevin <Kevin.Jorissen@ua.ac.be></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">
<META content="MSHTML 6.00.2800.1226" name=GENERATOR>
<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
<P>
<HR SIZE=1>
Do you Yahoo!?<BR><A href="http://us.rd.yahoo.com/evt=10469/*http://sitebuilder.yahoo.com">Yahoo! SiteBuilder</A> - Free, easy-to-use web site design software</BLOCKQUOTE></BLOCKQUOTE><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>
Do you Yahoo!?<br>
<a href="http://us.rd.yahoo.com/evt=10469/*http://sitebuilder.yahoo.com">Yahoo! SiteBuilder</a> - Free, easy-to-use web site design software