[gpaw-users] Calculations in LCAO mode

[Ask Hjorth Larsen]

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)

Regards
Ask