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

[maxradin at umich.edu]

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