[Wien] Physical significance of magnetization direction with -so

[Fecher, Gerhard]

For AFM it is the same

For non spinpolarized systems you do not have the choice to set the direction

It matters how the spin transforms under different symmetry operations

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [L-marks at northwestern.edu]
Gesendet: Sonntag, 3. Mai 2015 21:41
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Physical significance of magnetization direction with -so

For a ferromagnetic material, Ok, but for AFM or a non magnetic insulator that does not feel right.

On May 3, 2015 2:19 PM, "Fecher, Gerhard" <fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>> wrote:
The results should depend, indeed.
they give you for example the difference between easy (lowest energy) and hard (highest energy) direction.


>From the different total energies for different directions you find the anisotropy energies, see textbooks on magnetism by Coey or Getzlaff.
It may need brute force numbers of k points as remarked by Kübler in his textbook

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at> [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von Laurence Marks [L-marks at northwestern.edu<mailto:L-marks at northwestern.edu>]
Gesendet: Sonntag, 3. Mai 2015 19:37
An: A Mailing list for WIEN2k users
Betreff: [Wien] Physical significance of magnetization direction with -so

An elementary question: do the results of -so depend upon the magnetization direction used in initso, or should they in principle be independent of it?

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
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