Hi Nicola, Thanks for SeeK-path that is extremely helpful.
Are you aware of any such code which also can provide us phonon symmetry labels such as R_4+, M_3+ and X_5-? QE prints such labels but hardly matches with the labels available already in the literature. Sincerely, Suza <http://materialscloud.org/tools/seekpath/> On Sat, Jul 8, 2017 at 3:02 PM, Nicola Marzari <[email protected]> wrote: > > > 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
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
