charge density difference

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HUAN BI

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Jun 24, 2023, 9:43:37 AM6/24/23
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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

Marcella Iannuzzi

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Jun 26, 2023, 3:59:39 AM6/26/23
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Dear Huan Bi,

This feature is not available in CP2K.
Kind regards
Marcella
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