[Wien] Magnetic dipole term and Orbital polarization
gimbert at cemes.fr
gimbert at cemes.fr
Mon Apr 11 17:42:34 CEST 2011
Dear Wien users,
I have 2 questions on the magnetic properties of 3d transition metals:
* My first question: I would like to calculate the magnetic moment dipole Tz
with the code Wien2k. I have searched in the mailing list but I didn't
find mail on the magnetic dipole term. The only paper which uses
Wien97 for this purpose
[Komelj & al, PRB 69, 132409 (2004)] does not give details on how this
quantity is calculated. Does anyone know if a Wien2k-routine exists to
calculate Tz ? Or is it possible to obtain values for Tz from other outputs
of Wien2k?
*My second question: I use orbital polarization to calculate orbital moments
but I have noticed that the spin magnetic moments indicated in the file
case.scfdmup is different from those in the case.scf file used by the
program "Analysis".
I didn't find where this small difference comes from?
Thank you for the help,
Florian Gimbert
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