[gpaw-users] : RuntimeError: Ghost!

[Mathias Ljungberg]

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?

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

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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