[gpaw-users] DFT+U

[Ask Hjorth Larsen]

Hi

2013/6/4 Glenn Jones <gjones at matthey.com>:
> Hi Ask,
>
> Thanks, for the suggestions I already had --gpaw=fprojectors=True , so that wasn't the problem.
>
> However, setting "--lpol=2 when generating a basis set" has got the calculation running - its crashed for another reason

Oh dear, I notice this is actually Ce.  Thus it should have a g-type
polarization function which has never been done, and which is why it
crashes.  Well, try hacking gpaw/gaunt.py to include however many are
necessary for the g-type function (make_gaunt(4) or so in the bottom).

Regards
Ask