Parametres in Broyden Mixing

[Axel Kohlmeyer]

On Oct 12, 6:58 pm, Vince Cho <eve... at gmail.com> wrote:
> Hello All,
>
> Are the parametres "BROY_W0", "BROY_WMAX" and "BROY_WMIN" not
> implemented in CP2k yet?  I was trying to do a DFTB calculation with
> Broyden mixing, but none of these variables could be successfully read
> by CP2k program, although I did input as they appear in the manual.
> Has anyone ever tried Broyden mixing in CP2k?

please note that not all combinations of flags and parameters work.
quite a lot of flags are specific for certain methods and otherwise
ignored.

a good first estimate can be had from searching through the inputs
in the tests directory. from there you can see that there are only
inputs available that use GPW, so my zeroeth order guess would be
that broyden_mixing has been implemented, but only works with GPW.

cheers,
   axel.


>
> Thanks,
> Vince