[CP2K-user] [CP2K:17095] Re: Generating BQB formatted cube files through CP2K

[Matthew Graneri]

Hi Sam,

I'm not quite sure if I understand...

I understood the stride to be more like the 'resolution' of the electron 
density. That being said, I'm totally unfamiliar with AIMD, so I'm sure you 
know better than me.

I suppose what I'm asking is if it's possible to generate a .bqb file 
*without* having to generate a full .cube file (because the .cube file is 
prohibitively large)... or, is it possible for each frame of the .cube file 
to be compressed into a .bqb file and then get discarded? Again, my main 
concern is the memory requirements...

Thanks for your help!

Matthew
On Tuesday, June 7, 2022 at 10:39:38 PM UTC+8 wave... at gmail.com wrote:

> 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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