[CP2K-user] [CP2K:17086] Generating BQB formatted cube files through CP2K

[Matthew Graneri]

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~

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/c9976534-8040-4d2d-886f-31999e8b50b6n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220606/2b4a4807/attachment-0001.htm>