Mr. Delamora, first of all thank you for your dedication, and thorough
examination of my problem.
I haven't fully tested your solution, however, there are plenty of AFM
orderings that I wish to test such as A, G and C type, all of which are
different combinations of in-plane antiferromagnetism. From first trials
of your solution, what troubles me is the fact that the
case_super.struct file does not include any numbers such as Cu1, O3.
However, I have noticed that some of the atoms have "MULT= 2" or "MULT=
4" and present additional 1 or 3 positions. So I thought of the
following:
Keep the 1 x 1 x 1 cell, for the sake of calculations, and split by
myself the Cu1 atoms from 1 atom of MULT= 4, to 2 groups of MULT= 2, and
use your solution of naming appropriately each atom. I know that you
suggested something particular, and thank you, but I need to keep the
computational cost low. Last, I change the space group to "1". After I
do what I said, I run an initialization, and a proper space group is
defined. How is that for a solution?
--
Ioannis Madesis (Μαδέσης Ιωάννης)
PhD Student
Atomic and Molecular Physics
Department of Physics
University of Crete
(0030)-210-6503598
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