[gpaw-users] : RuntimeError: Ghost!

[Ask Hjorth Larsen]

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