As I said, :MMTOT is the number of up-electrons minus the number of
down-electrons, which obviously means that orbital(L) is not included.
If your system is an insulator, then :MMTOT is an integer
(e.g., :MMTOT=23-18=5), but if it is a metal, then :MMTOT can be
a non-integer (e.g., :MMTOT=22.8-18.2=4.6) because some bands are
only partially filled.
On Wed, 2 Oct 2013, Kalpana wrote:
Dear Prof. Blaha and Tran, Thanks for your nice comment.
Your reply to my first and third questions in clear now.
However, I am still not clear to my first question.
While performing the calculations for GGA+U and GGA+U+SOC, I obtained solutions
of total spin-magnetic moemnts as below:
With GGA+U ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL =
5.00042
With GGA+U+SOC ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 4.72942
(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].
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.
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.
Can you please clarify my doubt again.
Thanks
Kalpana
On Wed, Oct 2, 2013 at 9:36 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at>
wrote:
(ii) When considering the GGA+U+SOC (spin-orbit coupling), I find
that
the results on spin-magnetic moment in a cell significantly changes
with
respect to GGA+U.
For example,
With GGA+U ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL =
5.00042
With GGA+U+SOC ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL =
4.72942
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.
Co
Ar 3
3, 2,2.0 N
3, 2,2.0 N intermediate spin: low spin
3,-3,3.0 N 2.0 1.5
3,-3,0.0 N 1.0 1.5
4,-1,1.0 N
4,-1,1.0 N--
But there is NO guarantee, that these starting configurations yield the desired
states.
Evendually, you can manually modify the case.dmatup/dn files and run
-orbc or for a FM you can use runfsm
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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