[CP2K-user] Electron density from plane wave DFT (SIRIUS)

[fa...@gmail.com]

Hi Nimish,

I think the e density cube can only be printed when using quickstep, i.e. 
non-pw dft. I'm not sure how difficult it would be to extend these printing 
functions for the pw density too.

Cheers,
Fabian
On Thursday, 4 February 2021 at 18:48:35 UTC+1 nimi... at gmail.com wrote:

> Hi,
>
> I want to obtain the electron density in the Gaussian cube format of a 
> pure Plane Wave DFT calculation using the 'SIRIUS' library within CP2K-7.1. 
> I have modified an example from the CP2K website (
> https://www.cp2k.org/howto:running_qe_computation) by including the 
> section controlling the printing of electron density cube file. The 
> calculation terminates normally but does not produce any Gaussian cube 
> file. 
>
> I have attached the input script (Si7Ge_cube_input.txt) that I used and 
> the outputs from the CP2K program (Si7Ge_cube_output.txt & 
> sirius_output.txt) with this email. 
>
> Any input that helps me resolve the issue will be much appreciated.
>
> Regards,
> Nimish Dwarkanath,
> Ph.D. student,
> JNCASR, Bengaluru (INDIA)

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