Parametres in Broyden Mixing

Vince Cho eve... at gmail.com
Sun Oct 18 03:07:28 CEST 2009


Axel,

Thanks for your help!  I will try with different options.

V

On Oct 12, 7:53 pm, Axel Kohlmeyer <akoh... at gmail.com> wrote:
> 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


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