[DFTB-Plus-User] quantum dots and DFTB

[Elio Physics]

Dear all,

I am a new DFTB+ user. I am working on  quantum dot system and I have a question regarding how to treat quantum dots in DFTB+.


  1.  do we use a supercell (S) for the gen file putting a large vacuum distance in all directions or so we treat it as a cluster (C)?
  2.   I am trying to optimize the structure using the LBFGS method but I keep getting an error:

  "-> Invalid driver 'LBFGS'
Path: dftb_in/Driver
Line: 28-31 (File: dftb_in.hsd)"

I am substituting the 'ConjugateGradient' by 'LBFGS' in my input file:

Driver = LBFGS {
LatticeOpt=No
MaxSteps=10000
}

Any help would be appreciated.

Thanks

Elio

Federal University of Rondonia
Brazil

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