Some problem about band decomposed charge density with ISPIN=2

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chorawut · #1 Post by **chorawut** » Tue Oct 09, 2007 5:37 pm

If I relax a dimer molecule and I get this result in OUTCAR

Spin component 1

k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8045 1.00000
2 -20.2854 1.00000
3 -13.6128 1.00000
4 -13.5481 1.00000
5 -13.5481 1.00000
6 -7.0017 1.00000
7 -7.0017 1.00000
8 -0.2379 0.00000
9 0.9248 0.00000
10 1.1906 0.00000
11 1.2028 0.00000

Spin component 2

k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.4359 1.00000
2 -18.5136 1.00000
3 -12.4282 1.00000
4 -11.7570 1.00000
5 -11.7570 1.00000
6 -4.8530 0.00000
7 -4.8530 0.00000
8 -0.1948 0.00000
9 1.1009 0.00000
10 1.2462 0.00000
11 1.2498 0.00000

If I want to plot band decomposed charge density by using this;
LPARD=.TRUE.
IBAND = 1
LSEPB=.TRUE.

But band No 1. has a difference energy for each spin (up and down). So, What dose VASP do for this case ?
It'll will choose only spin up or down or mix ?
thank you

guoshukuan · #2 Post by **guoshukuan** » Sat Aug 04, 2012 3:02 pm

Hello. Have you solved the problem? I meet the same question. Could you tell me howto solve it.

#3 Post by **admin** » Mon Aug 06, 2012 1:11 pm

PARCHG file contains two mixed densities alpha+beta and alpha-beta. With a little bit of programming you can separate alpha and beta spin densities.