[gpaw-users] lcao mode and get wavefunction

[Ask Hjorth Larsen]

Hello Glenn

2013/9/6 Glenn Jones <gjones at matthey.com>:
> Hi,
>
>
>
> I have run a series of calculations and want to extract the electron density
> corresponding to a specific energy range.
>
>
>
> In fd mode I can use something like the following:
>
>
>
>
>
> for band in range(263,280,1):
>
>
>
>     wf = calc.get_pseudo_wave_function(band=band)
>
>     den = den + (wf*wf)
>
>
>
>
>
> However in lcao mode this won’t work, is there a way to achieve the same
> using lcao mode – i.e. to represent the bands on a grid?

Works for me (see attached file).

When there's a problem, it is helpful if you specify the way in which
it does not work.

Best regards
Ask



>
>
>
> Thanks,
>
>
> Glenn
>
>
>
>
>
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