It's ok to put large images and data files on an external server (the mailing list has a limit of 200 kb to message size). Note that bands.x is a rather primitive tool and the criterion it uses to declare a point as "high-symmetry point" is "the point were the direction of the path changes".
Paolo On Thu, Dec 27, 2018 at 10:50 PM MARIA CATERINA CEVALLOS BRENES < [email protected]> wrote: > El 27-12-2018 14:37, Josue Itsman Clavijo Penagos escribió: > > Dear Maria, have a nice research day. Before trying an answer to your > questions, a kind reminder of some posting guidelines: > > Please always include you affiliation/granting institute. > > Present yourself politely, and insofar do not link to other forum/posts > outside QE-users mailing lists; it's not neither nice nor common practice > to do that. > > Now, regarding your questioning, high-simmetry points in reciprocal space > are used becaused they best describe the simplest (and the shortest, as far > as I remember) paths a travelling periodic wave (bloch solutions) can take > to move out through the crystal; the precise location of those points > depends on the space group the crystal structure shows. > > So if one study the Band structure at those high-simmetry points, > bassically all the E-k relationship are determined for electrons in the > material under study. > > > On the computing side, bands.x produces a x-coordinate values sequence to > map the k points path in the same order you have specified previously; so, > if your set the following path for the Si primitive cell (as recommended in > *Hinuma > et al*, *Band structure diagram paths based on crystallography*, > *https://arxiv.org/abs/1602.06402 > <https://arxiv.org/abs/1602.06402>*, there are two different recommended > k-paths for Si, not connected by shortest distances between the U and K > points) > > K_POINTS crystal_b > > 0.0000000000 0.0000000000 0.0000000000 10 > 0.5000000000 0.0000000000 0.5000000000 10 > 0.6250000000 0.2500000000 0.6250000000 1 > 0.3750000000 0.3750000000 0.7500000000 10 > 0.0000000000 0.0000000000 0.0000000000 10 > 0.5000000000 0.5000000000 0.5000000000 10 > 0.5000000000 0.2500000000 0.7500000000 10 > 0.5000000000 0.0000000000 0.5000000000 1 > > bands.x will generate > > 10 intermediate k-points in between Gamma->X (Beginning of first path) > 10 intermediate k-points in between X->U > 1 k-point at U (End of first path) (When you plot, draw a thick vertical > line at this point to make clear this is the end of the path and that there > is no connection with the next point - K - also). > 10 intermediate k-points in between K-->Gamma (Beginning of second path) > 10 intermediate k-points in between Gamma->L > 10 intermediate k-points in between L->W > 10 intermediate k-points in between W->X > 1 k-point at X (end of second path) > > That is, 62 k-points for the recommended paths Γ—X—U|K—Γ—L—W—X. > > By the way, the plot you show in physics.stackexchange.com uses a custom > selected k-path. One can choose the k-path that best fits/likes oneself, > but the recommended one is just enough. Citing the hinuma *et al* paper, > the recommend k-path is the one that "*cover all special wavevector (k > -vector) points and lines necessarily and sufficiently*". > > So you can see/copy/build the suggested k-points path for your different > structures by uploading your *.cif/*.pw.in files in > https://www.materialscloud.org/work/tools/seekpath > > Hope all of this helps. > > Best regards and happy holydays! > > *Professor Josué Clavijo, Ph.D.* > *Christian, born again* > > *Assistant Professor* > Universidad Nacional de Colombia > Bogotá DC > Facultad de Ciencias > Departamento de Química > 571-3165000 Ext. 14445 > > [email protected] > [email protected] > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > Thanks Mr Clavijo. This solved the question I had. > > I'm sorry I didn't present myself properly, I honestly wasn't aware of the > guidelines. And the reason I put the link instead of writing my question > here was due to format. > > By using the institutional mail I cannot put images in certain order, just > attach them. And also the code chunks look better in that particular web > forum. But in any case I won't do it again. > > Have a nice day and thanks for your help. > > Kind regards, > > María. > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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