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
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