[CP2K-user] [CP2K:18973] charge density difference

HUAN BI hbi.trans.sci at gmail.com
Sat Jun 24 13:43:36 UTC 2023


Dear All,
I want to calculate the charge density difference. Before using VASP, you 
can enter the following requirements via the command of LCHARG = .TRUE. :

A charge difference can be output, using the overall charge density minus 
the charge density of individual atoms.

Now I want to output the above file through CP2K, what command should I 
write in the output part of the energy calculation?

Huan Bi

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