Yes, w2web reads the crystal lattice (P, B, F, H) and takes automatically the corresponding template.
However, w2web does not take into account the spacegroup (symmetry) and cannot distinguish between eg. a "cubic P" and a "tetragonal P" lattice, but uses always the same template (for a cubic case). While in this way it will not make anything "wrong", but your bandstructure will eventually be shown not in (all) interesting directions. Am 16.09.2011 04:49, schrieb J. K. Balamurugan: > Dear Peter sir, > Thanks for your inputs. > I have made basic DOS & band structure calculations for at least 10 different > compounds of different structure. I have been using the "Create > case.klist_band" > button whenever XCrysDen does not work. > I also noticed that there are bcc, fcc, hcp, simple_cubic and from xcrysden > pulldown options, but I never chose anything from them but simply click on > the "Create > case.klist_band" and proceeded the calculations. I have done the same way for > simple cubic, bcc, fcc, tetragonal, orthorhombic, monoclinic crsystals and > repeated the > calculations for many of them. > My doubt now is that whether it is OK if I click on the "Create > case.klist_band" button and proceed the calculations for whatever be the > symmetry of the crystal and Wien2k > will take care of the right high symmetry points in IBZ with a suitable > sequences? > _Please read the below if you need more inputs regarding my calculations and > results related to this problem:_ > I found that though I do not select any template specific to the crystal > system/structure of the compound I work with, the band structure comes out > with different symmetry > points (symbols) for differenct crystal structure and they are reproduced if > the calculations are made for the same crysstal structure (of the same > compound.) > For example: I made a calculation for CuFeS2 chalcopyrite (tetragonal I-42d) > structure. I made three different calculations each one with the assumption > that the compund is > (i) non-magnetic/paramagnetic, (ii) ferromagnetic with Fe moments up, and > (iii) antiferromagnetic with 50% Fe moments up and 50% down. In the case (i) > and (ii) the band > structure plot came with the symmetry points Gamma, Delta, H, N, Sigma, > Gamma, Lamda and P. This is the same sequence which is coming for any > compound with same tetragonal > I-42d sturture; I have done such calculations for another 2 more compounds. > In case (iii) in order to implement the antiferromagnetism I represented the > crystal data using > P1 space group since in I-42d Fe has only one set of fractional coordinates. > This changed the shape and symmetry of the BZ which I was able to view in > XCrysDen while > beginning my calculations. Unfortunately, XCrysDen did not run while I > calculate the band structure. So I used the "Create case.klist_band" button > without selecting any > template. I got the band structure with the high symmetry points R, Lamda, > Gamma, Delta, X, Z, M, Sigma, Gamma. (This points with same sequence came in > the band structure > of another compound of the type of formula A2BCD4 which actually has > monoclinic structure - Pn space group.) Therefore, I concluded that Wien2k > takes care of a set of high > symmetry k-points (though it may be having a random path) in a sequence which > is specific to the symmetry of the crystal system/lattice that is uesed in > the calculations. > Thanks for the kind help. > > On Thu, Sep 15, 2011 at 3:08 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at > <mailto:pblaha at theochem.tuwien.ac.at>p> wrote: > > Just a short reminder: > Have you noticed the filed left to "Create case.klist_band" Button ??? > > Wien2k has some templates for fcc,bcc,simple-cubic and hcp BZ (These are > "arbitrarily" chosen > paths through the BZ) and of course if you have one of those symmetries, > you can select the > appropriate one and then "click the button". > > Alternatively you can choose "From xcrysden" (and "Click Create"), or you > have to define > the k-vector list manual. The Bilbao-site helps you to "see" the BZ and > coordinates and names > of special k-points. > > I need to know one small information: on what basis the sequences of > high symmetry points of the Brillouin zones are chosen? I know that XCrysDen > would help to > choose any sequence > we like; but, there often times in our system XCrysDen does not run! > In such situations we use the Brillouinzones from Bilbao Cryst Server > <http://www.cryst.ehu.es/cgi-__bin/cryst/programs/nph-table?__from=kv > <http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-table?from=kv>> option. > This one > automatically sets the sequence. I like to have more understanding > about how this is done. > > Please let me know any refence papers or we pages which could give me > more inputs to understand this. > Literature have many different schemes, but I do not know what is > used in Wien2k 11.1 > Thanks. > > -- > /K. Balamurugan > Pittsburgh, USA. > +1 412 961 5055 <tel:%2B1%20412%20961%205055>/ > > > _________________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.__at <mailto:Wien at > zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > > -- > > P.Blaha > > ------------------------------__------------------------------__-------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 <tel:%2B43-1-58801-15671> FAX: > +43-1-58801-15698 <tel:%2B43-1-58801-15698> > Email: blaha at theochem.tuwien.ac.at <mailto:blaha at > theochem.tuwien.ac.at> WWW: http://info.tuwien.ac.at/__theochem/ > <http://info.tuwien.ac.at/theochem/> > > ------------------------------__------------------------------__-------------- > _________________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.__at <mailto:Wien at > zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > > > > -- > /K. Balamurugan > Pittsburgh, USA. > +1 412 961 5055 <tel:%2B1%20412%20961%205055>/ > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------
