[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20181010/3ff2b617/attachment.html>


More information about the DFTB-Plus-User mailing list