[DFTB-Plus-User] Regarding use of P atom in QM/MM simulations

[Abhinav Srivastava]

Dear DFTB+ Users,

I am trying to perform QM/MM simulations using GROMACS-2019 patched with DFTB+.
Following is my hsd file:
########################################################################
Hamiltonian = DFTB {
SCC = Yes
Charge = -1.000
MaxAngularMomentum {
C = "p"
O = "p"
H = "s"
P = "d"
}
SlaterKosterFiles = Type2FileNames {
Prefix = "/net/ascratch/people/plgabhinavs/QM-MM-CALCULATIONS/3ob-3-1/"
Separator = "-"
Suffix = ".skf"
}
ThirdOrderFull = Yes
HubbardDerivs {
C = -0.1492
O = -0.1575
H = -0.1857
P = -0.1400
}
HCorrection = Damping {
Exponent = 4.0
}
Dispersion = DftD3 {
Damping = BeckeJohnson {
a1 = 0.746
a2 = 4.191
}
s6 = 1.0
s8 = 3.209
}
Filling = Fermi {
Temperature [K] = 308.0
}
}
Analysis = {
CalculateForces = Yes
}
Options = {
WriteDetailedOut = No
}
###########################################################################
When I am trying to run with this input file, following is the error which I am getting:
Parser version: 9
--------------------------------------------------------------------------------
Reading SK-files:
Done.
WARNING!
-> The following 2 node(s) have been ignored by the parser:
(1)
Path: dftbplusinput/Hamiltonian/DFTB/MaxAngularMomentum/P
Line: 8-8 (File: dftb_in.hsd)
(2)
Path: dftbplusinput/Hamiltonian/DFTB/HubbardDerivs/P
Line: 20-20 (File: dftb_in.hsd)
ERROR!
-> Code halting due to the presence of errors in dftb_in file.

If I am not wrong, this error has to do something with "P" atom.
I am quiet naive to using DFTB+.
Kindly suggest me how can I resolve the following error.

Thanks in advance,
Abhinav Srivastava

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