[CP2K:7840] Printing Core Charges for Bader analysis

David T amazing... at gmail.com
Sun Jul 10 09:26:58 UTC 2016

I downloaded the code but the documentation is a bit encrypted.
I can use the code for calculating the charges but I can't write any 
reconstructed cube file.

Do you know how to do it? Can you please explain it to me?


On Sunday, 12 June 2016 00:44:19 UTC+2, S Ling wrote:
> Hi
> You may try this tool, see: 
> https://sourceforge.net/projects/ddec/ 
> Although the tool was originally developed to perform partial charge 
> analysis using another method (see 
> http://pubs.acs.org/doi/abs/10.1021/ct100125x), the tool can produce a 
> cube file which contains the core electron density based on some reference 
> densities (included in the DDEC program). You can then perform Bader charge 
> analysis on this new cube file using the tool developed by Henkelman. 
> Please have a look at the manual included in the DDEC program. You may need 
> to change some of the parameters (number of core electrons) in the DDEC 
> program, as the GTH pseudopotentials used by CP2K may correspond to 
> different numbers of core electrons.
> SL
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