[gpaw-users] : RuntimeError: Ghost!

[Yuelin Li]

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


On 11/13/2010 13:03, Ask Hjorth Larsen wrote:
> Hi Yuelin
>
> On Fri, 12 Nov 2010, Yuelin Li wrote:
>
>> Have this error (see CoreHole.txt)
>>
>> Traceback (most recent call last):
>>  File "test3.py", line 22, in <module>
>>    g.run(name=name, **parameters[el])
>>  File "/usr/lib/python2.6/dist-packages/gpaw/atom/generator.py", line 
>> 836, in run
>>    raise RuntimeError('Ghost!')
>> RuntimeError: Ghost!
>>
>> While trying the following script. What is the remedy? Thanks.
>> ----------------------------------------------------------
>>
>> import os
>>
>> from gpaw import Calculator
>> from gpaw.atom.generator import Generator
>> from gpaw.atom.generator import parameters
>>
>> # Generate setups with 0.5, 1.0, 0.0 core holes in 1s
>> elements = ['O', 'Ca', 'Mn']
>> coreholes = [0.5, 1.0, 0.0]
>> names = ['hch1s', 'fch1s', 'xes1s']
>> functionals = ['LDA', 'PBE']
>>
>> for el in elements:
>>
>>  for name, ch in zip(names, coreholes):
>>
>>    for funct in functionals:
>>
>>        g = Generator(el, scalarrel=True, xcname=funct,
>>                      corehole=(1, 0, ch), nofiles=True, 
>> txt="CoreHole.txt")
>>
>>        g.run(name=name, **parameters[el])
>> --------------------------------------------------------------
>>
>>
>
> The problem is that the PAW setup gets a ghost state for the chosen 
> parameter set, i.e. a state where the node structure does not 
> correspond to the energy ordering of the states.
>
> The solution is to use some other parameters.
>
> More information on ghost states:
>
>   http://prb.aps.org/abstract/PRB/v41/i17/p12264_1
>
> Regards
> Ask
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