[gpaw-users] : RuntimeError: Ghost!

[Yuelin Li]

Yes, I tried the empty_state flag, works for Ca, but not for Mn and O. I 
was able to avoid the ghost by changing the cut off radius but the 
radius are different for the 0.5, 1.0, and 0.0 states.

As far as the trend is concerned, xas is getting popular and core states 
will be on high demand.

Best,

Yuelin

Ph. D
Advanced Photon Source, Argonne National Laboratory
630 252 7863
http://sector7.xor.aps.anl.gov/~ylli/

On 11/16/2010 2:17 AM, Jens Jørgen Mortensen wrote:
> 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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