[Wien] How to start ferromagnetic calculation

[Xavier Rocquefelte]

1. You cannot simulate paramagnetism using DFT. Indeed, you need to go 
beyond in order to take into account the effect of temperature on the 
dynamical disorder of the magnetic moments. Using DFT you will have 
access to a static picture, which is OK if you want to simulate:

- a non-magnetic state (approx. diamagnetic state)

- a long-range order (antiferromagnetic, ferromagnetic, ferrimagnetic...)

When you run a spin-polarized calculation using WIEN2k (runsp_lapw ...), 
you can check your magnetic order by doing:

grep :MM *.scf

You will have the total magnetic moment in the cell (non-zero if 
ferromagnetism) and the magnetic moments projected on each atomic sphere.

2. I don't think so. The AFM utility is here to force a specific 
antiferromagnetic order. In addition, it is not recommended to use it 
first. The best is to generate you magnetic order during the 
initialization step (lstart) and do a regular spin polarized calculation 
(runsp_lapw -ec .... -cc ...). Then check the magnetic moment in the 
case.scf file.

Best regards

Xavier

Le 13/07/2020 à 09:52, Peeyush kumar kamlesh a écrit :
> Hello wien2k users,
> I am working on half-Heusler compounds. I have a few questions:
> 1. Which command should I use to know that my material is para, dia or 
> ferromagnetic material?
> 2. Can I run ferromagnetic properties using the AFM program?
> Thanks and Regards
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org  : Registration opening soon, see you there!

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200713/8c7b7d34/attachment.html>