[Wien] Question on generating struct file given the distance between layers

K.V.P.Lata lathakvp at gmail.com
Thu Aug 5 04:28:06 CEST 2010


Dear Users,

I am a new user and lack good understanding of the struct file.

My final goal is to get the converged densities for a
multilayer structure of Fe-MgO-Fe system.
If I have from literature, the relaxed bond-distances in angstroms
along the Z-direction
between Fe-Fe, Fe-O, MgO layers, is it possible to get the corresponding
(x,y,z), the coordinates of individual atoms of the multilayer for the
struct file ?
I tried to do that,  but it is not making sense.

Alternatively, how is a multilayer geometry generated for Wien2k ? Do
we do bulkwise
and then try to join the inputs (configurations of the two bulk
layers) in a sensible way,
or can we build it with arbitrary coordinates ? When we generate the
bulk as a whole what
do 'lattice constants' correspond to ?

It would be of great help if I can get some information on this,

Thanks a lot,

Best,
Krish


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