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
Occupation numbers in PROCAR of spin-polarized calculations
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Occupation numbers in PROCAR of spin-polarized calculations
Last edited by quantumncyu on Fri Jun 18, 2010 7:15 am, edited 1 time in total.
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Occupation numbers in PROCAR of spin-polarized calculations
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
multiplies the occupany by a factor of 2 before writing the occupation number to the file
Last edited by admin on Tue Jun 29, 2010 2:28 pm, edited 1 time in total.