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.
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
Dear Prof. Peter Blaha Sir,
Thank you very much for your replay.
These are the QTL lines corresponding to three atoms in my scf file.
:QTL001: 1.0641 2.9326 0.6710 0.0040 0. 0. 0. 0.3444
0.3267 0. 0. 0.
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low
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