[Pw_forum] Kpoints-generation

[Giovanni Cantele]

In this case it is much easier, because you must just run it interactively and answer the questions
(select the lattice, specify output file name, lattice parameters if required, mesh, shift).

Giovanni

On Oct 25, 2013, at 12:23 PM, paresh rout <paresh.rout88 at gmail.com> wrote:

> 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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>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
> 
> 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
> Via Cintia, I-80126, Napoli, Italy
> Phone: +39 081 676910
> Skype contact: giocan74
> 
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>                      http://www.nanomat.unina.it
> 
> 
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> 
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--

**** 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
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele
                     http://www.nanomat.unina.it

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