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