There are two gamma to X paths - the "short" one [a,0,0], where a goes from 0 to 1, and the "long" one [a,a,0], also with a going from 0 to 1.
These are called the delta path and the sigma path: https://en.wikipedia.org/wiki/Brillouin_zone For this lattice the end points are equivalent ([1,0,0] and [1,1,0]) but the sigma path goes though K [3/4,3/4,0]. Try to visualize in the wikipedia page where [1,1,0] is, and why it is equivalent to [1,0,0]. Also, you can use SeeK-path http://materialscloud.org/tools/seekpath/ to automatically created for any structure the k-point path that follows the correct crystallographic conventions. nicola On 08/07/2017 07:27, balabi wrote: > Dear developers, > I am calculating silicon phonon dispersion, however, I got confused > about the dispersion along K-X. > > I found there are apparently different results on the web. Some are > the same with my calculation, most are not. > > My result along k-path "Γ - K - X - Γ - L" is here: > https://pasteboard.co/GzWanr4.png > The only result that is the same with me is on QuantumWise page : > http://quantumwise.com/about-us/item/836-silicon-phonon-bandstructure > > However, most of the results that I googled is quite different > along K-X, for example > http://exciting-code.org/phonon-properties-in-diamond-structure-crystals > or paper > DOI: 10.1103/PhysRevB.87.165201 in which the author claimed > they calculate the phonon by QE > I notice that the length of K-X is not the same in two different > result. > Besides the same problem exists for similar structure like AlAs etc. > But I don't know what is going wrong here? Which is the right > result? Thank you for helping. > > best regards > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
