Il giorno 11/mar/2011, alle ore 19.37, pari shok ha scritto: > 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)
Why 32? Since you have 8 atoms per cell, either Si or C, the number of electrons should be 4*8=32, so nbnd=16 should be sufficient (for collinear calculations). > 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. For this point, please refer to Duy Le's reply and perform a search about "band refolding" on the forum (or in any electronic structure book). HTH GS > Yours > P Shok > UMD > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110312/d1951b82/attachment.htm
