The logic is simple: #bands = #electrons/2+#unoccupied_bands If you increase the size of unit cell, #atoms increase as well, so do #electrons However, you will have something called band folding because the BZ shrinks. -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Fri, Mar 11, 2011 at 1:37 PM, pari shok <parishok at gmail.com> wrote: > Hello, > I have a question and I appreciate your help in advance. > I am making a supercell by repeating a unit cell of SiC. Then, instead of 8 > atom in a hexagonal structure, there are 72 atoms in a supercell. > My question is about the number of bands. > Theoretically, the number of bands would be just the same for the unit cell > (32 in this case) and even if you increase them in the input file, they > should just have degeneracy and overlap. However, they are not. > I was wondering how I can interpret the bands. > Yours > P Shok > UMD > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
