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<DIV><FONT face=Arial size=2>Dear Wien users, </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I am trying to calculate the properties of FCC-Fe
with high spin and low spin. But I don’t know how to describe the high-spin and
low-spin configurations of FCC-Fe in WIEN2K. I would be most grateful if
someone could tell me how to do it.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Using the default “inst” files of Fe, the results I
got are the same as the results of High-Spin fcc Fe shown in the literature (Phy
Rev B, Vol.60, P3839, they also used the wien code). Using the try and
error method, I changed the “inst” file (see below), and I happen to get almost
the same results of low-spin state shown in literature (PRB, V60, P3839).
</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>--------the default inst file given by wien2k
-------<BR>Fe <BR>Ar 3 5<BR>3, 2,2.0 N<BR>3, 2,2.0
N<BR>3,-3,2.5 N<BR>3,-3,0.0 N<BR>4,-1,1.0 N<BR>4,-1,0.5
N<BR>**** End of Input<BR>****
End of Input</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>--------the changed inst file
----------------------<BR> Fe <BR>Ar 3 5<BR>3, 2,2.0 N<BR>3,
2,1.0 N <===== change<BR>3,-3,2.5 N<BR>3,-3,1.0
N <===== change<BR>4,-1,1.0 N<BR>4,-1,0.5
N<BR>**** End of Input<BR>****
End of Input<BR>-----------------</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Now, my questions are: <BR>If the default “inst”
file is for high-spin Fe, and the changed “inst” file is for low spin
state?<BR>If yes, could you please tell me the physics meaning?<BR>If not, then,
how to describe the high spin and low spin states of
FCC-Fe? <BR> <BR>Thanks for your help!</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Best regards,<BR>Shang Shunli</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial
size=2>********************************************************<BR>Dr. Shunli
Shang<BR>Laboratory of Materials Science <BR>Delft University of
Technology<BR>Rotterdamseweg 137, 2628AL, Delft<BR>The Netherlands<BR>Tel:
+31-15-278 8397<BR>Fax: +31-15-278 6730<BR> </FONT></DIV></BODY></HTML>