[DFTB-Plus-User] Cannot reproduce published geometries
Hannah Fox
hfox1 at nd.edu
Fri Jan 30 18:48:46 CET 2009
Hello,
I am trying to reproduce some geometries using trans3d parameters in the JTCT
(3, 1357)
2007 paper (that is quoted in the skf files).
For TiH, for example, I take the optimised geometry from the paper, run a static
calculation (SCC, spin polarised), and find that the H-Ti distance is 1.68A,
instead of the reported 1.74A.
Below is my dftb_in.hsd.
Can anybody see if I'm doing anything wrong?
Thanks,
Hannah Fox
Geometry = GenFormat {
<<<"in.gen"
}
Driver = ConjugateGradient {
MovedAtoms = Range{1 -1}
MaxSteps = 1000
MaxForceComponent = 1.000000000000000E-006
OutputPrefix = geom
AppendGeometries = Yes
}
Hamiltonian = DFTB {
SpinPolarisation = Colinear {
UnpairedElectrons = 1
}
SpinConstants = {
Ti = {
-0.014 -0.012 -0.004 -0.012 -0.014 -0.001 -0.004 -0.001 -0.014
}
H = {
-0.072
}
}
SCC = Yes
SCCTolerance = 1.0e-5
MaxSCCIterations = 100
Mixer = Broyden {
}
SlaterKosterFiles = {
H-H = "/net/maul/Volumes/Corcelli/hfox1/dftb/H-H.skf"
H-Ti = "/net/maul/Volumes/Corcelli/hfox1/dftb/H-Ti.skf"
Ti-H = "/net/maul/Volumes/Corcelli/hfox1/dftb/Ti-H.skf"
Ti-Ti = "/net/maul/Volumes/Corcelli/hfox1/dftb/Ti-Ti.skf"
}
MaxAngularMomentum = {
H = "s"
Ti = "d"
}
Charge = 0.0
}
Options = {
WriteDetailedXML = Yes
}
ParserOptions = {
ParserVersion = 3
}
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