Good evening everyone
I am having trouble with the struct file for these calculations. To be
more specific: This material has 2 nonequivalent Cu atoms, Cu1 and Cu2.
Each one of these sits at the four corners of the unit cell, Cu1 at z=0
and Cu2 at approximately z=1/3, and the space group is 123.
In order to achieve AFM ordering, I need to have 2 types of Cu1, and the
spacegroup doesn't let me do that. Once I place Cu1(up), all 4 corners
have Cu1(up). What can I do to solve this?
--
Ioannis Madesis (Μαδέσης Ιωάννης)
PhD Student
Atomic and Molecular Physics
Department of Physics
University of Crete
(0030)-210-6503598
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