Thank you Elias and Dr. Tran for the prompt replies and the help!
Regards,
Manish
On Thu, 5 Nov 2015, t...@theochem.tuwien.ac.at wrote:
Hi,
This is MnO.struct which corresponds to AFM II.
In xcrysden you can increase the number of units shown
on the screen with Shift-n.
Xcrysden can also write the lattice vectors (in file .xsf with
"Save XSF Structure").
F. Tran
On Thu, 5 Nov 2015, Manish Jain wrote:
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
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