[DFTB-Plus-User] Slater Koster Files
Antiopi Politi
antiopi.politi at strath.ac.uk
Wed Aug 4 14:59:18 CEST 2021
I just started using the code. I am confused about the proper use of Slater Koster files.
I am trying to optimise a list of Au nanoclusters.
I tried using the default for SK files:
Geometry = xyzFormat{
<<< "au5-brb.xyz"
}
Driver = LBFGS {
MovedAtoms = 1:-1
MaxForceComponent = 1.0E-4
MaxSteps = 100
OutputPrefix = "vesta"
AppendGeometries = No
}
Hamiltonian = DFTB {
Scc = Yes
MaxSccIterations = 500
SccTolerance = 1E-5
SlaterKosterFiles = Type2FileNames{
Prefix = "./"
Seperator = "-"
Suffix = ".skf"
LowerCaseTypeName = No
}
MaxAngularMomentum {
Au = "d"
}
ShellResolvedSpin = Yes
Filling = Fermi {
Temperature [K] = 50
}
But the output doesn't read anything:
Reading input file 'dftb_in.hsd'
Parser version: 9
--------------------------------------------------------------------------------
*** Converting input from parser version 7 to parser version 9 ...
WARNING!
-> Set 'LineSearch = Yes'
Path: dftbplusinput/Driver/LBFGS/LineSearch
WARNING!
-> Set 'oldLineSearch = Yes'
Path: dftbplusinput/Driver/LBFGS/oldLineSearch
*** Done.
ERROR!
-> SK file with generated name './AuAu.skf' does not exist.
Path: dftbplusinput/Hamiltonian/DFTB/SlaterKosterFiles/Type2FileNames
Line: 17-22 (File: dftb_in.hsd)
Should I create *skf files manually? If yes what do they look like?
Many Thanks,
A
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