[Wien] AFM type II

[djamel slamnia]

 when i study a compound contains this elemenets Cu  Mn   Cr  Zr S Se
between them witch one to put it spin up or down and non-magnetic ???
    Le lundi 27 janvier 2020 à 14:22:39 UTC+1, Gavin Abo <gsabo at crimson.ua.edu> a écrit :  
 
  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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