spin-polarized calculation - PARCHR file

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marta_gayska
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spin-polarized calculation - PARCHR file

#1 Post by marta_gayska » Sat Aug 14, 2021 3:07 pm

Hello,

I have a very basic question. What exactly is written in the PARCHR file for spin-polarized calculation?
Is there only the alpha or beta densities included, or it has a similar format to the CHRCAR file
(spin up + spin down and spin down - spin up)?

Cheers,
Marta

marie-therese.huebsch
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Re: spin-polarized calculation - PARCHR file

#2 Post by marie-therese.huebsch » Wed Aug 18, 2021 4:48 am

Dear Marta,

I guess you are referring to the PARCHG file that contains the Kohn–Sham orbital-decomposed charge and magnetization density. It has the same format as the CHG file, i.e., fewer digits as the CHGCAR file. The data corresponds to the sum and difference of the two spin channels, as you said.

Best regards,
Marie-Therese

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