[DFTB-Plus-User] SCF inquiry

Ben Hourahine benjamin.hourahine at strath.ac.uk
Fri Dec 11 22:54:12 CET 2009

Hello Mandelle,

Do you mean the tolerance for the convergence? If you look in
dftb_pin.hsd the default value is repeated there as:
alternatively are you looking for the method used for self
consistency? This is broyden mixing, but check the manual
for the other 3 mixers.

Incidentally, DFTB isn't an SCF method as the field is discretized.



Mandelle Danser wrote:
> What is the default setting for SCF convergence in DFTB+?  Is there a 
> way to change this in the input file?
> Thank you.
> ~Mandelle Danser
> University of Notre Dame

     Dr. B. Hourahine, SUPA, Department of Physics,
   University of Strathclyde, John Anderson Building,
          107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk
   The University of Strathclyde is a charitable body,
registered in Scotland, with registration number SC015263

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