[Pw_forum] Kpoints-generation

[paresh rout]

Thanks for your reply.But  I want the input file structure for the
generation of  a grid set of k-points covering the entire
Brillouin Zone using kpoints.x.


On Fri, Oct 25, 2013 at 2:04 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

>
> On Oct 25, 2013, at 9:10 AM, paresh rout <paresh.rout88 at gmail.com> wrote:
>
> Dear all,
>            I want to generate K-point grid for band structure calculation
> by using kpoints.x in espresso. But I do not know what will be its in put
> file and its required parameters.Any help will be highly appreciated.
>
> Best regards
> Paresh Chandra Rout
> IISER BHOPAL
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>
> If I well understand,
> I think that what you are looking for is not a k-point grid (for which
> kpoints.x would be an helpful tool), but a k-point path
> within the 1st Brillouin zone to show a band structure.
>
> To this purpose, after self-consistency, you can run pw.x after setting
> calculation = 'bands'
> and specifying the K_POINTS card as follows (see PW/Doc/INPUT_PW.txt):
>
> K_POINTS {crystal_b}
> nks
>             xk_x(1)    xk_y(1)    xk_z(1)    wk(1)
>             xk_x(2)    xk_y(2)    xk_z(2)    wk(2)
>             . . .
>             xk_x(nks)  xk_y(nks)  xk_z(nks)  wk(nks)
> where nks points specify nks-1 lines in reciprocal space.
> Every couple of points identifies the initial and final point of a line.
> pw.x generates N
> intermediate points of the line where N is the weight of the first point.
>
>
> The intermediate points choice depends on your crystal structure and on
> what special lines
> in the Brillouin zone you are interested in.
> You might refer to specialised textbooks or search the web for special
> points coordinates
> (for example here you find BZ plots and special points coordinates, once
> you know the space
> group: http://www.cryst.ehu.es/cryst/get_kvec.html).
>
> Giovanni
>
> --
>
> **** PLEASE NOTICE THE NEW E-MAIL ADDRESS: giovanni.cantele at spin.cnr.it
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Scienze Fisiche
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
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>
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>
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