[gpaw-users] erros in generating core-hole setups

[Marcin Dulak]

Hi,

could you send the full command you use?

Best regards,

Marcin

maxradin at umich.edu wrote:
> Hi,
>
> When trying to generate a half or full core hole setup for lithium, I get
> an index out of bounds error:
>
>   File ".../gpaw/gpaw/atom/all_electron.py", line 751, in shoot
>     dudrplus = 0.5 * (u[gtp + 1] - u[gtp - 1]) / dr[gtp]
> IndexError: index out of bounds
>
> This is using the default parameters in gpaw.atom.configurations (rcut =
> 2.0). Increasing the cutoff radius doesn't seem to solve the problem, and
> decreasing the cutoff radius to 1.7 creates ghost states. 
>
> Does this error mean that my setup generation parameters aren't right for
> a core hole? I know that finding the correct parameters can be very tricky.
>
> Best regards,
>
> Max Radin
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> gpaw-users at listserv.fysik.dtu.dk
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>
>   

-- 
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Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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