[gpaw-users] : RuntimeError: Ghost!

[Jens Jørgen Mortensen]

On Mon, 2010-11-15 at 22:57 +0100, Mathias Ljungberg wrote:
> Hi Yuelin,
> 
> I suspect that you don't really have a ghost state. What happens is  
> that with the core hole you get a bound d-state, which is not so  
> strange since the potential becomes more attractive than for Ca.  
> Looking at generator.py I believe that the code mistakes this for a  
> ghost state.
> 
> I think the solution is to add a bound d-projector. I could only do  
> this however, by modifying lines  77-85 in all_electron.py since the  
> bound states seem fixed for a given element. Since the code has  
> changed a lot recently I don't want to ruin anything, maybe someone  
> else can take a look at how to add new bound states in a safe way?

You can do this:

  gpaw-setup --core-hole=1s,0.5 Ca --empty-states=3d

or like this in your script:

  g.run(name=name, empty_states='3d', **parameters[el])

> A thought: since a number of people are starting to use core holes,  
> maybe we should start to distribute core hole setups?

That's a good idea!

Jens Jørgen

> Mathias
> 
> 
> 
> On Nov 15, 2010, at 5:16 PM, Yuelin Li wrote:
> 
> > Ask,
> >
> > thanks. You are suggesting that one has to re-generate the
> > pseud-potential for Ca? I think each element is unique in this sense  
> > how
> > can parameters for other elements helpful? And what elements do you  
> > have
> > in mind?
> >
> > Best,
> >
> > Yuelin
> >
> > On 11/13/2010 3:16 PM, Ask Hjorth Larsen wrote:
> >> Hi Yuelin
> >>
> >> On Sat, 13 Nov 2010, Yuelin Li wrote:
> >>
> >>> Hi Ask,
> >>>
> >>> Thanks. I will read the paper to understand the issue. On the other
> >>> hand, I
> >>> wonder if you have a quick fix for the current script, i.e., the  
> >>> "some
> >>> other
> >>> parameters" that can be used. Thanks,
> >>>
> >>> Best,
> >>>
> >>> Yuelin
> >>
> >> Unfortunately the best advice I can give is to look at the setups of
> >> elements with similar electron configurations. It's non-trivial to
> >> generate pseudopotentials and PAW setups. I don't know whether the
> >> article really provides any solutions, but it does explain what the
> >> issue is.
> >>
> >> Regards
> >> Ask
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> 
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