Dear Prof. Blaha, Thanks. Using x supercell, I could generate a 001 surface of Fe .
But my current case is for 111 surface with 5 layers which is difficult to create using x supercell. In my current structure, I need to create a vacuum of 20 Ang. on the fifth layer. So I was not sure whether the thickness of the material [30.0] selection in sr=makesurface (s,1,30.0,20.0) is OK for Fe. It will be great if you could confirm sr=makesurface (s,1,30.0,20.0) on structeditor is OK. Best regards Madhav On Thu, Jun 27, 2013 at 3:27 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at>wrote: > 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 >> w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/** >> w...@zeus.theochem.tuwien.ac.**at/index.html<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/ <http://info.tuwien.ac.at/theochem/> > ------------------------------**------------------------------** > -------------- > ______________________________**_________________ > Wien mailing list > w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/** > w...@zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >
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