[Wien] AFM calculations for YBCO6

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[Wien] AFM calculations for YBCO6

Post by Algerien1970 on Fri 29 May - 16:45

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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