[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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