Dear Subhodip, It is smilar for other systems. just use *high symmetry point character related with the crystal. *
https://en.wikipedia.org/wiki/Brillouin_zone You can use high symmetry points of some crystal stucture in the link mentioned above. for example, simple cubic structure = X, gG, R, M Hexagonal = A, H,K , L , M, gG etc... (*1.0 1.0 0.0 is special case for fcc)* You do not need to specify space group. The program understands what it means. It knows what the crystal structure is. It just want to know sequence of high symmetry points related to the crystal ( https://en.wikipedia.org/wiki/Brillouin_zone ) . This can be also applied for electronic and phonon band structure plots. Bests 2016-08-05 15:31 GMT+03:00 Subhodip Chatterjee <[email protected]>: > Dear Bahadir, > > Thanks for your reply. It solved part of my problem. > > You have mentioned that this sequence of high symmetry points is for fcc. > Now, how to know this path for other systems? Is it associated with the > space group? > > As you can understand I have little knowledge about this topic, so please > bear with my silly questions. I'm also quite confused by the fact that for > the same structure, the high symmetry points mentioned on the band > structure plots are different in different papers. > > It will be a great help if you or anyone from this forum can clear my > doubts. > > Best regards > Subhodip > > On Fri, Aug 5, 2016 at 9:26 AM, Bahadır SALMANKURT <[email protected]> > wrote: > >> Dear Subhodip, >> >> One of the way to produce the points is given by the following, >> >> *&input* >> * asr='simple', amass(1)=26.982, amass(2)=47.88,* >> * flfrc='AlTi.fc', flfrq='AlTi.freq', q_in_band_form=.true.,* >> * /* >> *8 !number of points* >> * gG 40 ! number of step from Gamma to X* >> * X 20* >> * W 20* >> * 1.0 1.0 0.0 50* >> * gG 40* >> * L 30* >> * X 20 * >> * W 1* >> >> Just add *"q_in_band_form=.true.,"* and determine high symmetry points >> and their step to another point as shown at top. Using this method, you can >> walk on the high symmetry directions for all structure as you will. >> >> This is for fcc structure >> >> * gG 40* >> * X 20* >> * W 20* >> * 1.0 1.0 0.0 50* >> * gG 40* >> * L 30* >> * X 20 * >> * W 1* >> >> >> Bests >> >> 2016-08-05 11:38 GMT+03:00 Subhodip Chatterjee <[email protected]>: >> >>> Dear all, >>> >>> I'm willing to perform phonon dispersion calculation. I was checking the >>> tutorial, >>> http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_disp.html >>> >>> In the file si.matdyn.in (please find it as attachment), there is a >>> list of q-points. How these points are generated? More precisely, how to >>> generate the q-points while doing this calculation for my system? >>> >>> Best regards >>> Subhodip >>> -- >>> *Subhodip Chatterjee* >>> >>> *Junior Research Fellow* >>> >>> *Department of Chemistry* >>> *University of Calcutta* >>> *Kolkata, India* >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> >> Bahadır SALMANKURT >> Ph.D. Candidate >> Department of Physics, Sakarya University, TURKEY >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > *Subhodip Chatterjee* > > *Junior Research Fellow* > > *Department of Chemistry* > *University of Calcutta* > *Kolkata, India* > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Bahadır SALMANKURT Ph.D. Candidate Department of Physics, Sakarya University, TURKEY
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