[CP2K-user] [CP2K:19369] band decomposed charge density

[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 (<shuc5190 at gmail.com>) escribió:

> Dear all:
> Can I get band decomposed charge density by CP2K, which can get by VASP ?
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/f9d8db0e-ada1-4eaf-af36-c94a5d5a50fdn%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/f9d8db0e-ada1-4eaf-af36-c94a5d5a50fdn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAOFT4PJ29mbFa7EKO%2BOgzvEqdYntPxk6SxzwiWXgZdxNuLrKAQ%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231016/3f45e5b3/attachment.htm>