[DFTB-Plus-User] Convergence issues in DFTB+ calculations?
Hemanth Haridas
hemanth.h at iitgn.ac.in
Thu Jun 1 08:15:29 CEST 2023
I am trying to calculate the Fermi level of a DNA-graphene system. I was
able to get the calculations for graphene and DNA strand to converge
separately. However, when I try to calculate the same for the DNA-graphene
system, the SCC cycles do not converge even after multiple restarts. Any
information on why this is happening would be much appreciated.
Input file is attached
Geometry = {
TypeNames = { "C" "P" "N" "O" "H"}
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5 0.72500 -5.49200 2.77500
5 1.62800 -4.21600 1.93900
1 -3.50500 -3.09500 2.03000
5 -2.81600 -3.53500 2.78500
5 -4.57100 -3.34200 2.31700
1 -3.20800 -1.66400 1.89200
5 -2.16300 -1.37100 1.60100
4 -3.79400 -0.98400 3.02100
2 -2.94300 -0.03000 3.92200
4 -1.58300 -0.65400 4.26800
4 -3.01000 1.29300 3.28700
4 -3.77100 0.06400 5.24000
1 -4.47400 -1.04600 5.71800
5 -4.09400 -2.08800 5.46600
5 -5.45600 -0.98000 5.21100
1 -4.53200 -0.96800 7.23100
5 -3.51100 -0.76000 7.64400
4 -5.43100 0.09600 7.50900
1 -6.04300 -0.19800 8.79400
5 -5.60500 0.60100 9.43700
3 -7.46000 -0.24100 8.63500
1 -8.15400 -1.37900 8.69700
5 -7.64000 -2.30900 8.68300
1 -8.03700 1.00200 8.52100
4 -7.43700 2.05400 8.69500
3 -9.45400 0.91100 8.28300
5 -9.94900 1.79600 8.19200
1 -10.19300 -0.14800 8.32100
4 -11.39000 -0.02200 8.17600
1 -9.48300 -1.46900 8.61100
1 -10.30300 -2.63600 8.95700
5 -11.23200 -2.59200 8.33100
5 -10.59400 -2.68200 9.97600
5 -9.75900 -3.53900 8.74100
1 -5.38800 -1.49600 9.27000
5 -5.92700 -2.02100 10.10500
5 -4.42700 -1.19600 9.70900
1 -5.17800 -2.25700 7.93400
5 -6.05000 -2.54600 7.28900
4 -4.13800 -3.27300 8.05000
5 -3.32200 -2.92800 7.68000
}
Periodic = Yes
LatticeVectors [Angstrom] = {
29.50000000 0.00000000 0.00000000
0.00000000 34.50000000 0.00000000
0.00000000 0.00000000 15.00000000
}
}
Driver = {}
Hamiltonian = DFTB {
Scc = Yes
ThirdOrder = Yes
MaxSCCIterations = 200
ReadInitialCharges = Yes
HubbardDerivs = {
O = -0.19
H = -0.16
P = -0.14
N = -0.13
C = -0.23
}
SlaterKosterFiles = Type2FileNames {
Prefix = "./mio-1-1/"
Separator = "-"
Suffix = ".skf"
LowerCaseTypeName = No
}
Filling = Fermi {
Temperature [K] = 300.0
}
MaxAngularMomentum = {
P = "d"
O = "p"
C = "p"
H = "s"
N = "p"
}
KPointsAndWeights = SupercellFolding {
10 0 0
0 10 0
0 0 1
0.5 0.5 0.0
}
}
--
*Hemanth H 18310019*
Research Scholar
IIT Gandhinagar
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