[DFTB-Plus-User] Mulliken charge on Nitrogen atom

moumita majumder moumita83iitd at gmail.com
Mon Sep 20 14:27:48 CEST 2021


Dear DFT-plus-User group,
I am using SCC-DFTB+ to optimized an n-dope-graphene system (graphitic
Nitrogen). The gross atomic charges listed in the detailed.out file showed
a positive charge on the nitrogen atom (+0.1), which does contradict the
DFT and HF results. Even starting with initial charges (obtained from HF)
with a negative atomic charge on the Nitrogen atom wasn't helpful.
Here is the input file I used for the optimization
---------------------------------------------
Driver = ConjugateGradient {
  MovedAtoms = 1:-1
  MaxForceComponent = 1E-4
  MAxSteps = 1000
}
Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1E-7
  MaxAngularMomentum = {
    C = "p"
    N = "p"
    H = "s"
  }
  SlaterKosterFiles = Type2FileNames {
    Prefix = "/home/moumita/opt/slako/mio/mio-1-1/"
    Separator = "-"
    Suffix = ".skf"
  }
  SpinPolarisation = Colinear {
    UnpairedElectrons = 1.0
  }
  SpinConstants = {
    C = {
      -0.031 -0.025 -0.025 -0.023
  }
    N = {
      -0.033 -0.027 -0.027 -0.026
  }
    H = {
      -0.072
  }
  ShellResolvedSpin = Yes
  }
  ReadInitialCharges = No
  MaxSCCIterations = 1000
  }
Analysis {
  CalculateForces=Yes
  MullikenAnalysis = Yes
}
-------------------------------------

Please suggest how to resolve the issue.

Thanks,
Moumita
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