[DFTB-Plus-User] band structure using dftb+

[刘雷]

Dear all,

I want to calculate the band structure dynamics of Si using dftb+.
I followed the guide in the chapter 3 of DFTB+ recipes,however,I got a direct band gap which is nor correct.
I'm so confused!

The input parameters for calculating this band structure is: 
Geometry = GenFormat {
8 F
  Si
    1 1    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    2 1    0.0000000000E+00    0.5000000000E+00    0.5000000000E+00
    3 1    0.5000000000E+00    0.0000000000E+00    0.5000000000E+00
    4 1    0.5000000000E+00    0.5000000000E+00    0.0000000000E+00
    5 1    0.7500000000E+00    0.2500000000E+00    0.7500000000E+00
    6 1    0.2500000000E+00    0.2500000000E+00    0.2500000000E+00
    7 1    0.2500000000E+00    0.7500000000E+00    0.7500000000E+00
    8 1    0.7500000000E+00    0.7500000000E+00    0.2500000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
    0.5430700000E+01    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.5430700000E+01    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.5430700000E+01
}



Hamiltonian = DFTB {
    SCC = Yes
    ReadInitialCharges = Yes
    MaxSCCIterations = 1
    SlaterKosterFiles {
      Si-Si = "Si-Si.skf"
    }
   MaxAngularMomentum {
      Si = "p"
   } 
   Filling = Fermi {
     Temperature [Kelvin] = 0.0
   }

KPointsAndWeights = Klines {
    1 0.5 0.0 0.0 # X
   20 0.5 0.5 0.5 # R
   20 0.5 0.5 0.0 # M
   20 0.0 0.0 0.0 # G
   20 0.5 0.5 0.5 # R
}


}

Options {}

ParserOptions {
   ParserVersion = 4
}






Any one there help me to fix this problem? All comments are highly appreciated.
Thanks.







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