[Wien] Clarification on (a) effective moment including spin-orbit coupling and (b) spin-state configuration

[Kalpana]

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 <pblaha at 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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