[DFTB-Plus-User] SCF inquiry
benjamin.hourahine at strath.ac.uk
Fri Dec 11 22:54:12 CET 2009
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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