[Wien] AFM type II

[Gavin Abo]

As previously mentioned [1], a short literature survey showed that AFM 
type II and III are terms used for /fcc/ and /bcc/ lattices.  Since 
spacegroup 156 is not one of those, it might be inappropriate to use 
those terms for spacegroup 156 having a /primitive/ lattice [2] of the 
hexagonal crystal family.  If you do a more extensive literature survey 
yourself and find a paper (article, book, etc.) that defines the AFM 
magnetic orders for spacegroup 156, then reference and use it for what 
the AFM order is.  If there is not any notations and terms for AFM 
magnetic orders for spacegroup 156, you might have to make your own 
figure or write in your own words what the definition is should any AFM 
magnetic orders exist for it.

Keep in mind that as mentioned before in the mailing list archive, the 
initial configuration can be set in case.inst with "instgen_lapw -ask" [3].

Though, you need to check the final magnetic order that comes out of the 
scf [4], because the configuration set in case.inst with instgen_lapw is 
just the initial one that could change [5,6].

It is also possible to try to force a magnetic order using dmatup/dn 
matrices but the final magnetic order is still what comes out of the scf 
and could be different [6-11].

Therefore, it likely not beneficial to name the AFM order before 
starting a calculation such that you would likely want to identify the 
name of the magnetic order after having finished the converged calculation.

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19515.html
[2] https://en.wikipedia.org/wiki/Crystal_structure#Lattice_systems
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10044.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17516.html
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html
[6] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html
[7] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14259.html
[8] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html
[9] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13124.html
[10] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16281.html
[11] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16286.html

On 1/26/2020 1:01 PM, djamel slamnia wrote:
> *thanks again sir *
> *
> *
> *i need to know what is the AFM orders for P3m1 (156) ??? type II or III *
> **
> **
> *thanks in advance*
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