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<DIV><FONT face=Arial size=2>I'm still looking for a way to deal with Ge 3d
electrons in such a way that I can easily remove 0.5 electron from any given
atom in the unit cell. As I haven't been able to get this working for Ge 3d at
valence electrons (which they are with an energy of approx. -1.5 ryd), I need to
try something else (unless someone knows how to do this and can help
me).</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I was looking at the mailing list and found the
following</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial
size=2>---------------------------------------------------------------------------------------------------</FONT></DIV>
<DIV><FONT face=Arial size=2>On Thu, 14 Aug 2003, Dr. B.R.Sahu
wrote:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>|<BR>| Dear wien
users<BR>|<BR>| I have a system with
Tantalum(xenon core, 4f orbital full(14<BR>| electrons), 5d and 6s
valence).<BR>|<BR>| instgen put 4f orbitals in valence subset of the basis. We
would<BR>| like to put it in core ie ([xe]4f) as core.<BR>|<BR>| Do I have to go
for "open core" treatment explained in FAQ or there<BR>| is a way to get around
without open core or LDA+U treatment.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV><FONT face=Arial size=2>
<DIV><BR>This is not an open core, so you can change by hand your<BR> .inc
(add two lines for 4f orbitals),<BR> .in1 (remove l=3 line from the valence
orbitals) and<BR> .in2 (correct total number of valence electrons)</DIV>
<DIV> </DIV>
<DIV>- but why do you want this??? 4f in Ta are quite impoerant,<BR>at least for
correct total energies.</DIV>
<DIV> </DIV>
<DIV>Good luck,</DIV>
<DIV> </DIV>
<DIV>Andrei Postnikov</DIV>
<DIV>----------------------------------------------------------------------------------------------------</DIV>
<DIV> </DIV>
<DIV>Would this work for the case of Ge 3d placing them as core and as such be
able to be handled like any other core electrons</DIV>
<DIV> </DIV>
<DIV>Really hope someone here can help</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Thanks </DIV>
<DIV> </DIV>
<DIV>Michael</FONT></DIV>
<DIV><FONT face=Arial 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>----------------------------------------------------------------<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></FONT></BODY></HTML>