[DFTB-Plus-User] error with dftb3
Theodoros Leontiou
eng.lt at frederick.ac.cy
Wed Oct 10 22:23:04 CEST 2018
Dear dftb+ experts
I am trying to run DFTB3 with version 18.2. However, I get an error I
don't understand that has to do with the presence of 'DampXH = Yes' and
' DampXHExponent = 4.0'
The error I get reads
WARNING!
-> The following 2 node(s) have been ignored by the parser:
(1)
Path: dftb_in/Hamiltonian/DFTB/DampXH
Line: 48-48 (File: dftb_in.hsd)
(2)
Path: dftb_in/Hamiltonian/DFTB/DampXHExponent
Line: 49-49 (File: dftb_in.hsd)
If DampXH and DampXHExpnonent are not used the program runs without
errors.
Thanks in advance
Regards
Theodoros
Below is my input file:
###### BEGIN INPUT FILE ################
Geometry = GenFormat {
<<< water.gen
}
Driver = VelocityVerlet {
MovedAtoms = 1:-1
TimeStep [femtosecond] = 0.2
KeepStationary = Yes
MDRestartFrequency=10
Thermostat = Andersen {
Temperature[Kelvin] = TemperatureProfile { # Temperatures in K
constant 100000 298.0
}
ReselectProbability = 0.05
ReselectIndividually = Yes
AdaptFillingTemp = Yes
}
ConvergentForcesOnly = Yes
OutputPrefix = "geom_MD"
}
Hamiltonian = DFTB {
ReadInitialCharges = No
SCCTolerance = 1.E-6
SCC = Yes
MaxSCCIterations = 100
MaxAngularMomentum = {
O = "p"
H = "s"
}
Filling = Fermi {
Temperature [Kelvin] = 100.0
}
SlaterKosterFiles = Type2FileNames {
Prefix = "~/slakos/3ob-3-1/"
Separator = "-"
Suffix = ".skf"
}
KPointsAndWeights = {
0.0 0.0 0.0 1.0 # Gamma (000)
}
ThirdOrderFull = Yes
Dispersion = DftD3 { }
DampXH = Yes
DampXHExponent = 4.0
HubbardDerivs = {
O = -0.1575
H = -0.1857
}
} #end of hamiltomian
Analysis {
}
Parallel{
UseOMPthreads=No
}
######## END OF INPUT FILE #########################3
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