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spin-separate calculation

Posted: Mon Mar 06, 2006 12:38 am
by Kertick
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.

spin-separate calculation

Posted: Thu Mar 09, 2006 10:34 am
by admin
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.

spin-separate calculation

Posted: Thu Jan 06, 2011 7:07 am
by superyoyo
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!