[Wien] structeditor for creating a surface
Madhav Ghimire
ghimire.mpg at gmail.com
Thu Jun 27 03:48:05 CEST 2013
Dear Robert and wien2k users,
I am creating a surface using structeditor program which required octave
enironment, I came across
sr=makesurface(s,n,ind,depth,vac)
which creates surface for a given unitcell
where: s input structure
n normal vector (in lattice coordinates)
ind an index of an atom which should be in (0 0 0)
* depth thickness of the material*
vac thickness of the vacuum layer
example: sr=makesurface(s,[0 0 1],1,30.0,20.0)
Now my doubt is:
How shall I realize the thickness of the particular material (for example
Fe)
I mean can I choose it manually (any number) or I need to know the proper
thickness of the material.
If so, can anyone help where I can find the thickness information of the
material.
Thanks in advance
Madhav
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