[CP2K-user] CP2K output for ELI-D calculation

Vasyl Stotskyi vasyl.... at gmail.com
Wed Sep 30 14:19:45 UTC 2020

Dear users/developers of CP2K,
I want to use CP2K calculations for ELI-D calculations (maybe the name of 
DGrid software is more well-known). To calculate electron localizability 
indicator based on D-restricted partitioning (ELI-D), I need two files: 
electron density .cube and electron density gradient .cube. How to obtain 
the first one is written in the manual. The problem is with the 2nd one. 
Due to the manual (7.1 version), I can print out an electron density 
gradient (laplacian of rho) only in case of SCCS model DFT calculations.
I wish to know how to print out an electron density gradient .cube file (if 
it's possible) in CP2K without solvation model implementation in my 
Thanks in advance for your help.
Best regards,
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