Dear Michael & Prof. Blaha, The information you provided are really helpful. My doubt are clear now. Thanks Madhav
On Thu, Jun 27, 2013 at 4:30 PM, Peter Blaha <[email protected]>wrote: > Exactly like this. > > And then: "look" at your structure (xcrysden or VESTA or ..), "count" the > number of generated layers, check if all atoms are there, ..... > > > On 06/27/2013 09:18 AM, Michael Sluydts wrote: > >> Hello Madhav, >> >> The thickness of the slab will vary depending on the interplanar >> distance for that surface. Usually you can do this more accurately by >> using an expression based on the bulk lattice constants. For instance: >> >> bulk = loadstruct(...) >> surface = makesurface(bulk,1,bulk.a(3)/**2,20.0) >> >> where bulk.a(3) will be half the lattice constant in the z direction. >> You may have to add 0.001 or something so that it does not cut off the >> uppermost atoms (most likely there's a smaller or greater than somewhere >> that could benefit from an equals sign). So >> >> surface = makesurface(bulk,1,bulk.a(3)/**2+0.001,20.0) >> >> Also make sure your number of atoms is always correct since for more >> exotic surfaces sometimes the structeditor eats a few atoms somewhere at >> the bottom of the slab where the 001 direction used to be... Which is >> then usually easily fixed by making a bit thicker slab and removing >> layers again. >> >> >> Regards, >> >> Michael Sluydts >> >> Op 27/06/2013 8:44, Madhav Ghimire schreef: >> >>> 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 >>> <[email protected] >>> <mailto:pblaha@theochem.**tuwien.ac.at<[email protected]> >>> >> >>> >>> 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 >>> [email protected].**at<[email protected]> >>> >>> <mailto:[email protected].**tuwien.ac.at<[email protected]> >>> > >>> >>> >>> 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/**[email protected].** >>> at/index.html<http://www.mail-archive.com/[email protected]/index.html> >>> >>> >>> -- >>> >>> P.Blaha >>> ------------------------------**------------------------------** >>> -------------- >>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>> Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300> >>> FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982> >>> Email: [email protected] >>> <mailto:[email protected].**ac.at <[email protected]>> >>> WWW: >>> >>> http://info.tuwien.ac.at/**theochem/<http://info.tuwien.ac.at/theochem/> >>> ------------------------------**------------------------------** >>> -------------- >>> ______________________________**_________________ >>> Wien mailing list >>> [email protected].**at <[email protected]> >>> >>> <mailto:[email protected].**tuwien.ac.at<[email protected]> >>> > >>> >>> >>> 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/**[email protected].** >>> at/index.html<http://www.mail-archive.com/[email protected]/index.html> >>> >>> >>> >>> >>> ______________________________**_________________ >>> Wien mailing list >>> [email protected].**at <[email protected]> >>> 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/[email protected].**ac.at/index.html<http://www.mail-archive.com/[email protected]/index.html> >>> >> >> >> >> ______________________________**_________________ >> Wien mailing list >> [email protected].**at <[email protected]> >> 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/** >> [email protected].**at/index.html<http://www.mail-archive.com/[email protected]/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: [email protected] WWW: http://info.tuwien.ac.at/** > theochem/ <http://info.tuwien.ac.at/theochem/> > ------------------------------**------------------------------** > -------------- > ______________________________**_________________ > Wien mailing list > [email protected].**at <[email protected]> > 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/** > [email protected].**at/index.html<http://www.mail-archive.com/[email protected]/index.html> >
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