[DFTB-Plus-User] Band Structure - carbon nanotube

[paupitz at rc.unesp.br]

Hi dftb+ users.

I am trying to figure out how to calculate the band structure
of a CNT using dftb+.

For the ground-state density for the system, I used
SupercellFolding{
4 0 0
0 4 0
0 0 4
0.5 0.5 0.5
}
but don't know if this is correct.

After that, in order to construct the band structure,
the idea is to use the following code

Geometry = GenFormat {
 <<< "geom.out.gen"
}
Hamiltonian = DFTB {
  SCC = Yes
  ReadInitialCharges = Yes
  MaxSCCIterations = 1
  SlaterKosterFiles = Type2FileNames {
    Prefix = ".././pbc-0-3/"
    Separator = "-"
    Suffix = ".skf"
  }
  MaxAngularMomentum {
    C = "p"
  }
  Filling = Fermi {
    Temperature [Kelvin] = 0.0
  }
  KPointsAndWeights [relative]= Klines {
   1   xxx xxx xxx
   30  xxx xxx xxx
   30  xxx xxx xxx
  }
}

ParserOptions {
  ParserVersion = 4
}

My question is:

what would be a good path to choose for these
Klines ? Would it be the same for all set of (n,m) nanotube
chiral index ?

Best regards,
Ricardo





---------------------------------------------
Ricardo Paupitz B. dos Santos
IGCE - Unesp - Universidade Estadual Paulista
Departamento de Física
Av. 24-A n. 1515 Bela Vista
Rio Claro - SP
CEP 13506-900
Rio Claro (SP), Brasil
Phone: +55-19-3526 9156
---------------------------------------------