[Wien] How to setup the input files for a ferrimagnetic system

Yung-mau Nie NIE.Yungmau at nims.go.jp
Fri Nov 3 02:28:05 CET 2006

Dear Prof Cottenier

Thank you very much for your instructions. Now I am calculating a
perovskite system, experimentally deduced as a ferrimagetic
configuration. According to the assumed spin-configuration in the unit
cell, there are one up-spin is at the central cite, and there are six
down-spins respectively at one of six apexes of octahedral, surrounding
the up-spin. Actually I got almost the same result, likely to be the
ferromagnetic alignment, if I repeated two calculations but only change
on the spin-flip for the central site atom. Actually, I do not well
understand the requirement and meaning of the steps 1-3 for the AFM
calculation in the user-guide. Can you drop me a few lines to explain,
or introduce me to read some documents? Do you consider it to be the
reason for failing to get a ferromagnetic result that I did not exactly
follow these steps?

Thank you very much.
Y.M. Nie
-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan
Sent: Tuesday, October 31, 2006 12:11 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] How to setup the input files for a ferrimagnetic

Your problem is not clear for me (there is 'ferrimagnetic' in the 
subject line, but only 'ferromagnetic' in the body of the mail...?) 
Assuming you indeed ask about a ferrimagnetic setup: indeed, this cannot

be done with the AFM setup. Use the method described in the FAQ ( 
http://www.wien2k.at/reg_user/faq/afm.html , steps 1-4). If the system 
really want to become ferrimagnetic, then the size of the moments at the

end of the scf cycle will turn out to be different.


>Dear WIEN2k users
>I am a new user of WIEN2k. Now I am calculating an experimentally
>deduced ferromagnetic system. According to the spin-polarized
>calculation, the results were ferromagnetic. In fact, this is different
>from the ferromagnetic result yielded from VASP. If the magnetic
>configuration of the system indeed is ferromagnetic, the number of
>spin-up is different from that of spin-down in the unit cell so that
>setup for the conventional AFM seems improper herein. I expect to get
>valuable advices from the seniors in using WIEN2k. Thanks.
>Y.M. Nie   
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at

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