[Wien] AFM calculations for YBCO6

[Madesis Ioannis(John)]

Hello Dr.Pieper and thank you for your contribution.

I hadn't seen your reply in my previous one.

What I did, and it seems to work for now, is the following:
-I began a new struct file out of nothing, with space group =1
-I then began placing all equivalent atoms for a 2x2x1 supercell, but 
everything by hand. At that step, I defined 3 different Cu atoms, as 
discussed, with all proper properties. Nearest neighbor at all 
directions, is opposite, etc.
-I then began the initialization steps of Wien2k, and it came up with a 
remarkable sqrt(2)xsqrt(2)x1 unit cell, as described in recent papers 
(First-principles calculation of electronic and structural properties of 
YBa 2 Cu 3 O 6+y Georgia Lopez et al 2010)

-- 
Ioannis Madesis (Μαδέσης Ιωάννης)
PhD Student
Atomic and Molecular Physics
Department of Physics
University of Crete
(0030)-210-6503598