[QE-users] Supercell for big G-type antiferromagnetic unit cell

Tarek Hammad_Tarek at hotmail.com
Thu Jul 25 21:54:46 CEST 2024


Dear All

      I am trying to construct 2x2x2 super cell for G-type 
antiferromagnetic calculations. The problem is that the unit cell 
contains 30 independent atoms.

This means that I will have 8X30 = 240 atoms !!!. This is very expensive 
of course.

What do you advise me?

Thanks a lot

Dr. Tarek Hammad.



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