[DFTB-Plus-User] Band Structure of 6,6,12-graphyne

[Pei Wang]

Dear DFTB+ Users,


I'd like to calculate the band structure of 6,6,12-graphyne using mio 
C-C Slater-Koster parameters. The result is different from DFT 
calculation as no Dirac cones can be seen in DFTB+ results.


I used the same C-C parameter file to calculate alpha-graphyne; it 
reproduced the band structures and Dirac cones. Since the two graphyne 
only contains sp and sp2 bonds, I can't find any reason why it cannot 
describe 6,6,12-graphyne.


Does anyone know a C-C Slater-Koster file which is able to reproduce the 
band structures of 6,6,12-graphyne?



/Geometry = GenFormat {//
//  18 S
C
1 1    8.792204    4.845893   0
2 1    8.792204    2.145890   0
3 1    1.753700    2.145890   0
4 1    1.753700    4.845893   0
5 1    0.584567    2.820898   0
6 1    0.584567    4.170892   0
7 1    2.886667    1.350001   0
8 1    7.701770    1.350001   0
9 1    4.055800    6.284989   0
10 1    5.294218    5.569990   0
11 1    6.532636    6.284989   0
12 1    5.294218    4.139997   0
13 1    5.294218    2.739995   0
14 1    6.532636    0.674999   0
15 1    5.294218    1.390001   0
16 1    4.055800    0.674999   0
17 1    2.886667    5.609989   0
18 1    7.701770    5.609989   0
0 0 0
9.37677 0.0 0.0
0.0 6.95999 0.0
0 0 50//
//}//
//
//Driver = ConjugateGradient {//
//  MaxSteps = -1//
//  MaxForceComponent = 1e-6//
//  LatticeOpt = Yes//
//  Isotropic = Yes//
//  MaxLatticeStep = 0.07//
//  Pressure = 0.0//
//  AppendGeometries = Yes//
//}//
//
//
//Hamiltonian = DFTB {//
//  SCC = Yes//
//  # ReadInitialCharges = Yes//
//  # Solver = ELPA{ Mode = 2}//
//  Solver = DivideAndConquer{}//
//  # Solver = PEXSI{}//
//  MaxAngularMomentum = {//
//    C = "p"//
//  }//
//  Filling = Fermi { Temperature [Kelvin] = 300}//
//  SlaterKosterFiles = Type2FileNames {//
//    Prefix = "../slako/"//
//    Separator = "-"//
//    Suffix = ".skf"//
//  }//
//  KPointsAndWeights = SuperCellFolding {//
//      48 0  0//
//      0  48 0//
//      0  0  1//
//      0.5 0.5 0.0//
//}//
//}/

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