[Pw_forum] how to use startingpot for different ecutwfc?

[Lorenzo Paulatto]

On Fri, October 16, 2009 00:19, Ricardo Faccio wrote:
>  Is there exist any way to use the previous charge-density in order to
>  generate the starting potential? In particular looking for convergence in
>  Ecutwfc I spent lot of time starting from the superposition of atoms.


Dear Riccardo,
it is not possible in the current implementation; it can be implemented
but, as far as I know, nobody is working on it. If want it you can try to
implement it yourself.

More specifically, convergence of ecut depends only on the
pseudopotentials, why don't you study it on some simple system (pure bulk,
isolated atom, small molecule) and then transfer to your system?

regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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