<div dir="ltr">Dear Prof. Blaha and Tran,<div> Thanks for your nice comment.</div><div>Your reply to my first and third questions in clear now.</div><div>However, I am still not clear to my first question.</div><div><br>
</div><div>While performing the calculations for GGA+U and GGA+U+SOC, I obtained solutions of total spin-magnetic moemnts as below:</div><div><blockquote class="gmail_quote" style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:12.800000190734863px;margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
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></blockquote><div>(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 are spin-magnetic moment in cell [without including spin-orbit coupling]. </div>
<div>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. spin(S) + orbital (L)] or something else.</div></div><div>Additionally, if they are the actual SPIN MOMENT in GGA+U+SOC, why are their magnitude different with GGA+U because orbital-moment is not included. </div>
<div>Can you please clarify my doubt again.</div><div>Thanks</div><div>Kalpana</div><div><br></div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Oct 2, 2013 at 9:36 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@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"><div class="im"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
(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>
</blockquote>
<br></div>
If you did not make any other mistake, it means that without SO you have probably an insulating state, while with SO you got a metal.<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Co<br>
Ar 3<br>
3, 2,2.0 N<br></div>
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>
</blockquote>
<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>
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