In each :QTL i have 12 values. I am thinking that there are like below
:QTL001: S E-S P E-P D E-D eg E-eg t2g E-t2g F E-F
here S= s orbital
E-S= Energy of s orbital like that for remaining orbitals.
Is it correct?
Can take the these direct values for eg and t2g orbitals?
Please suggest me?
Thanking you.
On 4/7/14, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> The SPIN moment of an atom is calculated as difference of spin-up -
> spin-dn charges.
> While the total SPIN moment is printed :MMIxxx, the contribution from
> different orbitals are not. You get them as the differences of the
> :QTLxxx lines.
>
> PS: Don't mix this up with "orbital moments", which come due to
> spin-orbit interaction....
>
> On 04/07/2014 04:19 PM, Peram sreenivasa reddy wrote:
>> Dear WIEN2k,
>>
>> I am working on a magnetic compound. I got the total magnetic moment and
>> each atom contribution to that magnetic moment.
>>
>> Now i want to calculate the orbital contributed magnetic moment as
>> reported in table.1 of the following reference.
>>
>> https://journals.aps.org/prb/pdf/10.1103/PhysRevB.63.064409
>>
>> I checked the case.scf file. But i did not find it.
>>
>> Please let me know where it will write the each individual orbital
>> moment values.
>>
>> Thank you very much in advance.
>>
>> Thanking you.
>>
>>
>>
>>
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>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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