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 <gs...@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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