[Wien] How to start ferromagnetic calculation

[Tran, Fabien]

The values of these moments are absolutely negligible and, I guess, go to zero if you would converge the SCF iterations with tighter criteria.
Some reading about magnetism:
http://www.irm.umn.edu/hg2m/hg2m_b/hg2m_b.html


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peeyush Kumar Kamlesh <peeyush.physik.rku at gmail.com>
Sent: Tuesday, July 14, 2020 2:18 PM
To: wien-request at zeus.theochem.tuwien.ac.at; wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] How to start ferromagnetic calculation
  
Hello Xavier Rocquefelte Sir,

I am getting the following details in .scf file.

:MMINT:  MAGNETIC MOMENT IN INTERSTITIAL  =    0.00002 :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.00000
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.00002
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    0.00001
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.00005

Since I am getting non-zero moments. So, should I consider it as ferromagnetic material?
 
On Mon, Jul 13, 2020 at 1:22 PM Peeyush kumar kamlesh <peeyush.physik.rku at gmail.com> wrote:
 
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