Dear Prof. Stefaan Cottenier and wien2k user,
I have a basic question regarding the hyperfine field calculations.
Although we
get the core and valence contribution (orbital and spin-dipolar in u+so
cases) to
the hyperfine fields, how do I get the shell decomposed values; i.e. 1s,
2s, 3s etc
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:
(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
I don't know what can be the problem in your low parameters
directory, but maybe a clean_lapw or running on another machine
can help.
In your high parameters directory, if case.klist is the proper
file then you can do the preparatory steps for the mBJ as usual.
F. Tran
On Wed, 2 Oct 2013,
It can be done only in a bit tedious way.
After an scf calculation, modify case.inc and put only the desired core
state (e.g 1s) for your atom of interest.
x lcore -up / -dn
x mixer
and check the core contribution in scfm.
Then redo it with 1s + 2s,
Remember, at the end if this
(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
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
Dear Prof. /Dr. Tran
Thank you very much for your answer.
Yes indeed you are right, if the klist file is the one related to the
SCF GGA run I should be able to start the mBJ run without problems.
I was confused by the idea that , since I also calculated the band
structure in that directory (with
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.,
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
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