spin-separate calculation

Message

Kertick · #1 Post by **Kertick** » Mon Mar 06, 2006 12:38 am

Dear VASP-users

One question came up as I was handling vasp today. I can draw the charge density from the wave function at a certain k-point on a certain band (using LPARD IBAND KPUSE etc..). However, I want to draw figures of charge densities from spin1 and spin2, separately.
How can this be done?

Thanks.

#2 Post by **admin** » Thu Mar 09, 2006 10:34 am

PARCHG has 2 blocks for spin-polarized systems, like CHGCAR:
the first block is the charge density (up+down), the second one
the spin density (up-down), you have to combine them in a way to
get up or down only.

superyoyo · #3 Post by **superyoyo** » Thu Jan 06, 2011 7:07 am

I got confused about PARCHG with spin-polarized calculation.

In my case, the 2 sections of PARCHG have exactly the same value (spin up+down and spin up - down)

one thing, PARCHG has 10 columns while CHGCAR has 5 columns
Is it normal, or is there something wrong with my calculations.

Thanks!