Dear Andrei, Thank you.
With Best Regards, Andrei Buin. On Thu, Aug 22, 2013 at 6:34 AM, <[email protected]> wrote: > Dear Andrei: > > The calculation of band structure is just an extra calculation > over selected k points. Technically it is independent on whether > your previous (self-consistent) calculation was done just with Gamma, > or with more k-points, be it a single cell or a supercell. > > As you pass to a supercell, the BZ is reduced; you have more (folded) bands > which disperse less, because the k-path becomes shorter. > > Take care of how you define the path; there is a potential danger > to mess up absolute / relative units, and relative with respect > to single cell lattice constant, or the supercell one. > > Best regards > > Andrei Postnkov > > > > Let's say i have computed supercell with Gamma point only. Later i > decided > > to look for a bandstructure and specify path in bandLines block G-X-M-L > > .... > > > > I receive flat band picture, although it should not be the case. My > > question is, will Siesta sample at this points defined along different > > paths or is it completely wrong to start out with Gamma point > > calculations, > > and then specify BandLines block ? > > > > With Best Regards, Andrei Buin. > > > >
