band decomposed charge density

[cheng shu]

Dear all:

Can I get band decomposed charge density by CP2K, which can get by VASP ?

[Lucas Lodeiro]

If I understand correctly, you are talking about the PARCHG files in VASP. Those files are simply the square of each "orbital", and are printed by this way because in VASP almost all "orbitals" are complex. Here in CP2K you can print the orbital in a cube format and then square it (multiply by itself) using a postproc script (see cubecruncher).

Regards - Lucas

El lun, 16 oct 2023 a las 3:01, cheng shu (<shuc...@gmail.com>) escribió:

Dear all:

Can I get band decomposed charge density by CP2K, which can get by VASP ?

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