[CP2K-user] [CP2K:17094] Re: Generating BQB formatted cube files through CP2K

[Sam Broderick]

Hi Matthew

So if you use the TRAVIS program, you can skip Voronoi in cp2k. TRAVIS will 
do this for you (it wasn't clear to me either reading the tutorial).

The stride is not to be confused with &REFTRAJ stride for &E_DENSITY_CUBE. 
This is a sort of down-sampling to reduce file size. Since bqb is is design 
to compress, there's no need for a stride. This should be all you need.

&E_DENSITY_BQB
    FILENAME =result-E0.bqb
&END E_DENSITY_BQB

TRAVIS reads the bqb natively.

Hope this helps
Sam
On Monday, June 6, 2022 at 1:55:48 PM UTC+2 mhvg... at gmail.com wrote:

> Hi there,
>
> I'm following the IR spec tutorial in order to generate an IR spectrum of 
> my system. As far as I am aware, the BQB compression system has been added 
> to CP2K, but I can't figure out how to generate my electron density into 
> this compressed style of file.
>
> The tutorial mentions says that, to print the electron densities, you need 
> to include:
> &PRINT
>    &E_DENSITY_CUBE
>        STRIDE 1 1 1
> etc..
>
> In the documentation for the E_DENSITY_BQB, it doesn't list any 'STRIDE' 
> option (or equivalent), so it doesn't sound like it replaces the 
> E_DENSITY_CUBE command... Is it possible to generate BQB electron density 
> files in CP2K? If so, how can this be done?
>
> Also, the tutorial mentions that we are using the Voronoi integration, and 
> there is a VORONOI block in the DFT/PRINT block, but the tutorial never 
> mentions it... Is that related, at all?
>
> Thanks!
>
> Matthew~
>

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