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<DIV><FONT size=2>Dear WIEN2k users:</FONT></DIV>
<DIV><FONT size=2> I am pullzed of my recent calculation results. I did a
ferromagnetic state Sr2FeMoO6 calculation and a ferrimagnetic state
Sr2FeMoO6 calculation to get energy difference between them, but I find the
results(total energy and magnetic moments) are almost equal. I don't understand
why this happens, in my opinion, the two different states should have a evident
energy difference. Could spin up electron provide spin down magnetic
moment? Below is the detail:</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>ferromagnetic state</FONT></DIV>
<DIV><FONT size=2>case.inst:</FONT></DIV>
<DIV><FONT size=2>-----------------------------------------</FONT></DIV>
<DIV><FONT size=2>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>Mo<BR>Kr 3 5<BR>4, 2,2.0 N<BR>4, 2,1.0 N<BR>4,-3,2.0
N<BR>4,-3,0.0 N<BR>5,-1,1.0 N<BR>5,-1,0.0 N<BR>Sr<BR>Kr 1
5<BR>5,-1,1.0 N<BR>5,-1,1.0 N<BR>O<BR>He 3 5<BR>2,-1,1.0
N<BR>2,-1,1.0 N<BR>2, 1,1.0 N<BR>2, 1,1.0 N<BR>2,-2,1.0
N<BR>2,-2,1.0 N<BR>------------------------------------------</FONT></DIV>
<DIV><FONT size=2>Results:</FONT></DIV>
<DIV><FONT size=2>:ENE : ********** TOTAL ENERGY IN Ry
= -24235.219288<BR>:MMINT: MAGNETIC MOMENT
IN INTERSTITIAL = 0.01427<BR>:MMI001: MAGNETIC MOMENT IN
SPHERE 1 = 3.77423
(Fe)<BR>:MMI002: MAGNETIC MOMENT IN SPHERE 2
= -0.25870 (Mo)<BR>:MMI003: MAGNETIC MOMENT IN
SPHERE 3 = -0.00471
(Sr)<BR>:MMI004: MAGNETIC MOMENT IN SPHERE 4
= 0.08151 (O)<BR>:MMTOT: TOTAL MAGNETIC MOMENT IN
CELL = 4.00942<BR></FONT></DIV>
<DIV><FONT size=2>ferrimagnetic state</FONT></DIV>
<DIV><FONT size=2>case.inst:</FONT></DIV>
<DIV><FONT size=2>------------------------------</FONT></DIV>
<DIV><FONT size=2>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>Mo<BR>Kr 3 5<BR>4, 2,1.0 N <----------- spin flipped<BR>4,
2,2.0 N<BR>4,-3,0.0 N <----------- spin
flipped<BR>4,-3,2.0 N<BR>5,-1,0.0 N <----------- spin
flipped<BR>5,-1,1.0 N<BR>Sr<BR>Kr 1 5<BR>5,-1,1.0
N<BR>5,-1,1.0 N<BR>O<BR>He 3 5<BR>2,-1,1.0 N<BR>2,-1,1.0
N<BR>2, 1,1.0 N<BR>2, 1,1.0 N<BR>2,-2,1.0 N<BR>2,-2,1.0
N<BR>----------------------------------</FONT></DIV>
<DIV><FONT size=2>Results:</FONT></DIV>
<DIV><FONT size=2>:ENE : ********** TOTAL ENERGY IN Ry
= -24235.219248</FONT></DIV>
<DIV><FONT size=2>:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =
0.00605<BR>:MMI001: MAGNETIC MOMENT IN SPHERE 1
= 3.77188 (Fe)<BR>:MMI002: MAGNETIC MOMENT IN
SPHERE 2 = -0.26145
(Mo)<BR>:MMI003: MAGNETIC MOMENT IN SPHERE 3
= -0.00538 (Sr)<BR>:MMI004: MAGNETIC MOMENT IN
SPHERE 4 = 0.08241
(O)<BR>:MMTOT: TOTAL MAGNETIC MOMENT IN CELL =
4.00019</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>Best regards,</FONT></DIV>
<DIV><FONT size=2>Jinyun Li</DIV></FONT></BODY></HTML>