Thanks for the suggestion. No I did not change the atom to Fe.
As you point out, AFM II shows AFM ordering along FCC (111) planes. However, it is hard to see what the ordering in each structure is because the lattice vectors are not cubic. A simple way to see the ordering is to take the two structures lattice vectors and transform them to simple cubic lattice vectors (with more atoms than in the primitive cell). In that case it is easier to visualize what the ordering is in that structure. Namely, whether all the Mn1 and Mn2 atoms are segregated to different (111) planes or not. This is what I had in mind. For this, I just needed the lattice vectors and positions of the atoms in terms of the lattice vectors.
Regards, Manish On Thu, 5 Nov 2015, delamora wrote:
Have you changed Mn2 by Fe? so you would see different color for Mn1 and Mn2, is this what you are asking? ________________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Manish Jain <mj...@physics.iisc.ernet.in> Enviado: miércoles, 4 de noviembre de 2015 11:33 p. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] Type II AFM MnO Dear WIEN2K Users, Does Wien2K write the lattice vectors out to a file somewhere? I am trying to calculate the AFM II rock-salt structure of MnO. However, as MnO has several AFM configurations possible, I would like to be able to check which one of the attached structure files corresponds to which configuration. Unfortunately mere visualization of the struct file with xcryden does not help much as I would like to transform all the lattice vectors to (pseudo-) cubic supercells and then visualize the structures. Could you please tell me where to look for the lattice vectors in the output files? Thanks for all your help. Regards, Manish ---------------------------------------------- Manish Jain Assistant Professor Department of Physics Indian Institute of Science Bangalore KA 560 012 India email: mj...@physics.iisc.ernet.in Phone: +91 80 2293 2858 web : http://www.physics.iisc.ernet.in/~mjain -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. _______________________________________________ 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
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