Dear Bahadir, Thanks a lot for the wiki link and your clarification.
Best regards Subhodip On Fri, Aug 5, 2016 at 1:14 PM, Bahadır SALMANKURT <[email protected]> wrote: > 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 > > _______________________________________________ > 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*
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