<div dir="ltr"><div><div><div><div><div><div><div>Dear Tran,<br></div> Thank you very much. The studied system is not an insulator, rather it is a metal with/without SOC. <br></div><div>As far as the integer moment is concerned, Half-metals also carries an integer effective moment. Right?<br>
<br></div>So, should I stick to the conclusion that GGA+U and GGA+U+SOC calculations should have the same :MMTOT. <br>If yes, I can see the clear difference between MMTOT by ~ 0.271 Bohr magneton.<br></div><div>I am curious why this difference comes.<br>
</div><div>
<br></div>I was presuming that in GGA+U+SOC, the EFFECTIVE MOMENT = :MMTOT = 4.72942<br><br></div><div>Thus, in Wien2k, does it mean that we need to add the orbital term manually with MMTOT. For example, 4.72942 + 1.57792 = 6.30734</div>
If so, is there any script which gives us the effective moment including orbital moment.<br><br></div>I will be very glad for your help in resolving this issues.<br></div>Best regards<br></div><br></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Wed, Oct 2, 2013 at 11:54 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
As I said, :MMTOT is the number of up-electrons minus the number of<br>
down-electrons, which obviously means that orbital(L) is not included.<br>
<br>
If your system is an insulator, then :MMTOT is an integer<br>
(e.g., :MMTOT=23-18=5), but if it is a metal, then :MMTOT can be<br>
a non-integer (e.g., :MMTOT=22.8-18.2=4.6) because some bands are<br>
only partially filled.<div class="im HOEnZb"><br>
<br>
<br>
On Wed, 2 Oct 2013, Kalpana wrote:<br>
<br>
</div><div class="HOEnZb"><div class="h5"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Prof. Blaha and Tran, Thanks for your nice comment.<br>
Your reply to my first and third questions in clear now.<br>
However, I am still not clear to my first question.<br>
<br>
While performing the calculations for GGA+U and GGA+U+SOC, I obtained solutions of total spin-magnetic moemnts as below:<br>
With GGA+U ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 5.00042<br>
With GGA+U+SOC ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 4.72942<br>
<br>
(i) The MMTOT (Spin-magnetic moment) from GGA+U+SOC is 4.72942 not 5.00, which I suppose to be same or nearly equal because both<br>
are spin-magnetic moment in cell [without including spin-orbit coupling]. <br>
So, I am interested to know whether the SPIN MAGNETIC MOMENT in CELL for GGA+U+SOC should be read as an effective moment [i.e.<br>
spin(S) + orbital (L)] or something else.<br>
Additionally, if they are the actual SPIN MOMENT in GGA+U+SOC, why are their magnitude different with GGA+U because<br>
orbital-moment is not included. <br>
Can you please clarify my doubt again.<br>
Thanks<br>
Kalpana<br>
<br>
<br>
<br>
<br>
<br>
<br>
On Wed, Oct 2, 2013 at 9:36 PM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br>
(ii) When considering the GGA+U+SOC (spin-orbit coupling), I find that<br>
the results on spin-magnetic moment in a cell significantly changes with<br>
respect to GGA+U.<br>
For example,<br>
With GGA+U ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL =<br>
5.00042<br>
With GGA+U+SOC ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 4.72942<br>
<br>
<br>
If you did not make any other mistake, it means that without SO you have probably an insulating state, while with SO you<br>
got a metal.<br>
<br>
Co<br>
Ar 3<br>
3, 2,2.0 N<br>
3, 2,2.0 N intermediate spin: low spin<br>
3,-3,3.0 N 2.0 1.5<br>
3,-3,0.0 N 1.0 1.5<br>
4,-1,1.0 N<br>
4,-1,1.0 N--<br>
<br>
<br>
But there is NO guarantee, that these starting configurations yield the desired states.<br>
<br>
Evendually, you can manually modify the case.dmatup/dn files and run<br>
-orbc or for a FM you can use runfsm<br>
<br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
A-1060 Vienna<br>
Austria<br>
<a href="tel:%2B43-1-5880115671" value="+4315880115671" target="_blank">+43-1-5880115671</a><br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
<br>
<br>
<br>
</blockquote>
</div></div><br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br></blockquote></div><br></div>