[gpaw-users] Reciprocal Space Density

[Ask Hjorth Larsen]

Hi,

Am Do., 20. Dez. 2018 um 21:50 Uhr schrieb Zeeshan Ahmad via
gpaw-users <gpaw-users at listserv.fysik.dtu.dk>:
>
> Hi,
>
> Is there an implementation of the reciprocal space density in gpaw? I see that in PW mode (pw.py), there is a ReciprocalSpaceDensity class having an object rhot_q.

You might be looking for nt_Q, the pseudo-density on the Fourier grid.

rhot_q is the total pseudo-charge density, which includes atomic
compensation charges.  You normally don't want that one.

Best regards
Ask

>
> Thanks,
> -Zeeshan
>
> Ph.D. student
> Carnegie Mellon University
>
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