<div>Dear Peter sir,<br></div><div>Thanks once again. As long as nothing comes wrong, I think, that will be OK for me. I also hope as time goes I would learn to define<br>the k-vector list manually.</div><div> </div><div>Thank you.<br>
</div><div class="gmail_quote"> On Fri, Sep 16, 2011 at 1:48 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;" class="gmail_quote">
Yes, w2web reads the crystal lattice (P, B, F, H) and takes automatically<br>
the corresponding template.<br>
<br>
However, w2web does not take into account the spacegroup (symmetry) and<br>
cannot distinguish between eg. a "cubic P" and a "tetragonal P" lattice,<br>
but uses always the same template (for a cubic case).<br>
While in this way it will not make anything "wrong", but your bandstructure<br>
will eventually be shown not in (all) interesting directions.<br>
<br>
Am 16.09.2011 04:49, schrieb J. K. Balamurugan:<br>
<blockquote style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;" class="gmail_quote"><div class="im">
Dear Peter sir,<br>
Thanks for your inputs.<br>
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"<br>
button whenever XCrysDen does not work.<br>
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<br>
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<br>
calculations for many of them.<br>
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<br>
will take care of the right high symmetry points in IBZ with a suitable sequences?<br>
_Please read the below if you need more inputs regarding my calculations and results related to this problem:_<br>
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<br>
points (symbols) for differenct crystal structure and they are reproduced if the calculations are made for the same crysstal structure (of the same compound.)<br>
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<br>
(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<br>
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<br>
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<br>
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<br>
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<br>
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<br>
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<br>
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.<br>
Thanks for the kind help.<br>
<br></div><div class="im">
On Thu, Sep 15, 2011 at 3:08 AM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>p> wrote:<br>
<br>
Just a short reminder:<br>
Have you noticed the filed left to "Create case.klist_band" Button ???<br>
<br>
Wien2k has some templates for fcc,bcc,simple-cubic and hcp BZ (These are "arbitrarily" chosen<br>
paths through the BZ) and of course if you have one of those symmetries, you can select the<br>
appropriate one and then "click the button".<br>
<br>
Alternatively you can choose "From xcrysden" (and "Click Create"), or you have to define<br>
the k-vector list manual. The Bilbao-site helps you to "see" the BZ and coordinates and names<br>
of special k-points.<br>
<br>
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<br>
choose any sequence<br>
we like; but, there often times in our system XCrysDen does not run! In such situations we use the Brillouinzones from Bilbao Cryst Server<br></div>
<<a href="http://www.cryst.ehu.es/cgi-__bin/cryst/programs/nph-table?__from=kv" target="_blank">http://www.cryst.ehu.es/cgi-_<u></u>_bin/cryst/programs/nph-table?<u></u>__from=kv</a> <<a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-table?from=kv" target="_blank">http://www.cryst.ehu.es/cgi-<u></u>bin/cryst/programs/nph-table?<u></u>from=kv</a>>> option. This one<div class="im">
<br>
automatically sets the sequence. I like to have more understanding about how this is done.<br>
<br>
Please let me know any refence papers or we pages which could give me more inputs to understand this.<br>
Literature have many different schemes, but I do not know what is used in Wien2k 11.1<br>
Thanks.<br>
<br>
--<br>
/K. Balamurugan<br>
Pittsburgh, USA.<br></div>
<a href="tel:%2B1%20412%20961%205055" target="_blank" value="+14129615055">+1 412 961 5055</a> <tel:%2B1%20412%20961%205055>/<br>
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--<br>
/K. Balamurugan<br>
Pittsburgh, USA.<br>
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