Dear Tran,
Thank you very much. The studied system is not an insulator, rather it
is a metal with/without SOC.
As far as the integer moment is concerned, Half-metals also carries an
integer effective moment. Right?
So, should I stick to the conclusion that GGA+U and GGA+U+SOC calculations
shoul
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
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
(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 MOM
(i) I don't know Sr2CoO4, but if Co1 and Co2 are inequivalent (e.g., they
have a different environment), then maybe this is not surprising.
(ii) SPIN MAGNETIC MOMENT IN CELL is the number of up-electrons minus the
number of down-electrons.
(iii) You can use "instgen_lapw -ask" to generate case.i
Dear wien-users,
Using runsp_lapw -so I obtain the converged results for Sr2CoO4 doped with
La to Sr-site:
With U=4 eV for Co1 and Co2, I obtain their spin-moment as:
:MMI001: MAGNETIC MOMENT IN SPHERE 1=1.83531
:MMI002: MAGNETIC MOMENT IN SPHERE 2=2.60958
orbital moment as:
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