It is up to you, how "thick" (how many layers) you want to make your
slab. The thicker the better, but soon you will run out of computer power.
PS: For a (001) surface the program x supercell is probably easier
to use. There you would be asked for the number of cells along x,y,z
and with 1x1x2 (3,4,5..) you can create slabs with different thickness.
PS:
On 06/27/2013 03:48 AM, Madhav Ghimire wrote:
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
_______________________________________________
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
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
_______________________________________________
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
