[gpaw-users] problem of electronic convergence

[Vladislav Ivanistsev]

Dear Ask,
Is there a way to restart with a .gpw and change grid spacing from 0.24 to
some other value?
I've tried to, but GPAW stops notifying about mismatched gpts.
Many thanks


On Thu, Jan 17, 2013 at 3:14 PM, Ask Hjorth Larsen <asklarsen at gmail.com>wrote:

> Hi
>
> This looks a bit nasty.  Try to converge it first with LCAO/dzp (also
> dzp for Bi/F/N) and grid spacing 0.24 or so.
>
> The energy is crazy in iteration 1.  If you can converge or
> semiconverge an LCAO calculation, and then switch mode, then it might
> contribute to solving the problem as the energy at that point should
> be non-crazy.
>
> When you have some parameters that work with LCAO you can return to fd
> mode.
>
> Is the energy also crazy if you use the partial waves only?
>
> (Crazy energy can be caused by populating the wrong states in
> initialization, but I'm not sure exactly what happens.)
>
> Regards
> Ask
>
> 2013/1/17 Vladislav Ivanistsev <olunet at gmail.com>:
> > yes, here is the output
> >
> >
> > On Thu, Jan 17, 2013 at 2:35 PM, Ask Hjorth Larsen <asklarsen at gmail.com>
> > wrote:
> >>
> >> Dear Vladislav
> >>
> >> Can you send a text output file showing it not converging?
> >>
> >> Regards
> >> Ask
> >>
> >> 2013/1/17 Vladislav Ivanistsev <olunet at gmail.com>:
> >> > Dear Ask,
> >> > a while ago you have "magically" resolved a problem of electronic
> >> > convergence in BN or Graphene slab. I'm also having a problem with
> >> > convergence for several systems. One is attached. Could you please
> take
> >> > a
> >> > look and provide some explanation on how to converge similar
> >> > calculations.
> >> > I'm using GPAW 0.9
> >> >
> >> > Many thanks,
> >> > Vladislav
> >
> >
>
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