[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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