[gpaw-users] Calculations in LCAO mode

[Jens Jørgen Mortensen]

On 22-02-2012 13:56, Ask Hjorth Larsen wrote:
> Hi
>
> On Wed, 22 Feb 2012, Ulrik Grønbjerg wrote:
>
>> Hi Ask
>>
>> Thanks for your answers, they were very helpful. However, your fix for the
>> fprojectors does not seem to work in version 0.8. I have inserted the lines
>> outside the calculator object, but I get the following error when I try to
>> run it. I ahve attached the script. can you please tell me what I am doing
>> wrong?
>>
>> Best wishes
>> Ulrik
> I guess it isn't possible to set fprojectors dynamically after all, due to
> the import order.  We really should get rid of all these global variables
> because they prevent fully scripting things within Python.
>
> (I assume it works normally when using --gpaw=fprojectors=True)

Would it be possible to make a basis set without f-basis functions?

Jens Jørgen

>
> Regards
> Ask