This is a problem I had studied before, but non magnetic, so I was curious to try the magnetic case; w With YBa2Cu3O7 you have magnetism and superconductivty! braking one of Matthias rules
The result I got for, YBa2Cu3O6, was that Cu1 MM=0.0007 or "non magnetic" as far as the calculations show. Cu2=0.5873 with U=4eV So, you have to study only Cu2 for magnetism. From my point of view you the most and I would guess only ordering of the inplane spins is like a chess board, alternating un and dn. the interplanar Cu2-Cu2 ordering can be up-up or up-dn, but since there are no oxygen atoms between the planes the difference should be quite small. I did the calculation with RxK=7 and 100 k-points with 4 parallel cores, it took half an hour. In the supercell output you have to delete all the numbers Ba 1 => Ba, O 1 => O and only number 1 and 2 the Cu as you want to order them I did; Cu 00x and 1/2,1/2,x as Cu 1 and later as 'up' and for 0,1/2,x and 1/2,0,x as Cu 2 and later as 'dn' Now you can have 00,-x as 'dn' and 0,1/2,-x as up and this gives another ordering ________________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Madesis Ioannis(John) <imade...@physics.uoc.gr> Enviado: sábado, 16 de mayo de 2015 01:09 p. m. Para: Wien Asunto: Re: [Wien] AFM calculations for YBCO6 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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html