My Community

I run VASP with

ISPIN = 2

in the INCAR.

In the PROCAR, I notice that there are two sections of data separated by the line starting with "# of k-points". I guess each section od data represents a spin component.

The first few lines of PROCAR go as follows

----PROCAR starts here-------------------
PROCAR new format
# of k-points: 154 # of bands: 60 # of ions: 8

k-point 1 : 0.00000000 0.00000000 0.00000000 weight = 0.00062500

band 1 # energy -20.54788594 # occ. 2.00000000

ion s p d tot
1 0.022 0.000 0.001 0.022
2 0.022 0.000 0.001 0.022
3 0.095 0.006 0.001 0.102
4 0.095 0.006 0.001 0.102
5 0.095 0.006 0.001 0.102
6 0.095 0.006 0.001 0.102
7 0.095 0.006 0.001 0.102
8 0.095 0.006 0.001 0.102
tot 0.616 0.035 0.008 0.658
---------PROCAR ends here --------------

Why would the occupation be 2, not 1?

Could this a mistake in VASP?

Best Reagrds,
Tsung-Lung Li

you are correct, these 2 parts are spin up and down. The program
multiplies the occupany by a factor of 2 before writing the occupation number to the file