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<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=michael.gurnett@kau.se href="mailto:michael.gurnett@kau.se">Michael
Gurnett</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Wednesday, February 09, 2005 6:15
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] Ge 3d occupation
number</DIV>
<DIV><BR></DIV>
<DIV><FONT face=Arial size=2>I need to change the occupation number of Ge
3d (subtract 0.5). I changed the file case.inst for the relevent
atom</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>
case.inst</FONT><FONT face=Arial size=2> </FONT></DIV>
<DIV><FONT face=Arial size=2>Ar 5 5<BR>3, 2,2.0 N<BR>3, 2,2.0
N<BR>3,-3,3.0 N<BR>3,-3,2.5 N <==
reduced by 0.5<BR>4,-1,1.0 N<BR>4,-1,1.0 N<BR>4, 1,1.0
N<BR>4, 1,0.0 N<BR>4,-2,1.0 N<BR>4,-2,0.0 N</FONT></DIV>
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size=2>----------------------------------------------------------------</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>And I put -0.5 in case. Basically I used the same
procedure as I would for core electrons, but changed in case.inst instead.
However, this does not seem to be enough as I see no change. What I have done
is do an scf on a normal system, save_lapw changed the files and then run scf
again. Am I missing a step. Need to get this working for valence
electrons</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thanks</DIV>
<DIV><BR>Michael Gurnett<BR>Dept. of Physics,<BR>Inst. of Engineering
Sciences, Physics and Mathematics,<BR>Karlstad University,<BR>S-651 88
Karlstad, SWEDEN<BR>Tel. +46 54 700 2175, Fax. +46 54 700 1829,<BR>Mobile
phone +46 70 590 6495<BR>E-mail: <A
href="mailto:michael.gurnett@kau.se">michael.gurnett@kau.se</A>, WWW: <A
href="http://www.ingvet.kau.se/fys/">http://www.ingvet.kau.se/fys/</A><BR>-----------------------------------------------------------------<BR></DIV></BLOCKQUOTE></FONT></BODY></HTML>