[Pw_forum] Band structure of non-metallic antiferromagnet

Silvia Bahmann Silvia.Bahmann at physik.tu-freiberg.de
Fri Dec 17 15:06:35 CET 2010

Hi all,

I would like to calculate the band structure of an antiferromagnetic  
insulator. In v. 4.2.1 of QE one has to define antiferromagnetism in  
an insulator like this:

   starting_magnetization(1) = 1,
   starting_magnetization(2) = -1,
   tot_magnetization = 0

This is considered as constrained magnetization which is not allowed  
to use with the bands code.

Is there another way to define the antiferromagnetism since nelup and  
neldw are not available anymore? And why is the bands code not working?

Thanks in advance for your help,

Silvia Bahmann

Institute for Theoretical Physics
TU Bergakademie Freiberg

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