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 > _______________________________________________ > Pw_forum mailing list > 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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131025/8436923c/attachment.html
