Parameter choice for GAPW

[Axel]

On Mar 10, 8:35 pm, Marcella Iannuzzi <marcella.ia... at psi.ch>
wrote:
> Hi Axel,

hi marcella,

thanks a _lot_ this is _very_ helpful.
i'll have to make a few extra checks on
some of the parameters i'm using, but it
looks that most of my "gut-feeling" guesses
based on my experience with USPPs were pretty
close. seems like GAPW has a few more knobs
that in USPPs are automatically determined. ;-)

[...]

> - if you use all electron and  OT, convergence is significantly
> improved by setting the preconditioner to FULL_ALL

hehe. i found that one already. with the preconditioner that was
good for GPW the convergence was indeed really bad for GAPW.

> I am available for further clarifications on the method and its
> implementation.

thanks again. i'll have to keep my tests running and
see if they produce something meaningful. so far, so lucky.

ciao,
   axel.

>
> ciao
>   Marcella
>