puzzled with Occupation

Message

kmkumar · #1 Post by **kmkumar** » Fri Sep 16, 2011 6:48 pm

I was plotting a DOS for one of my system,
and was interested to find the CHGdensity for the
frontier bands.

I am using a 4X4X1 (gamma centered) basis set and the system
has 1210 electron. I find the following occupation for the differeent k point in the PROCAR

band 605 # energy -2.54734499 # occ. 1.00000000
band 605 # energy -2.54561224 # occ. 1.00000000
band 605 # energy -2.54383430 # occ. 1.00000000
band 605 # energy -2.54663302 # occ. 1.00000000
band 605 # energy -2.54487122 # occ. 1.00000000
band 605 # energy -2.54358988 # occ. 1.00000000
band 605 # energy -2.54542602 # occ. 1.00000000
band 605 # energy -2.54591666 # occ. 1.00000000
band 605 # energy -2.54465514 # occ. 1.00000000
band 605 # energy -2.54341590 # occ. 1.00000000
band 605 # energy -0.56401970 # occ. 0.00000000
band 605 # energy -0.55649984 # occ. 0.00000000
band 605 # energy -0.54840481 # occ. 0.00000000
band 605 # energy -0.55998437 # occ. 0.00000000
band 605 # energy -0.55233297 # occ. 0.00000000
band 605 # energy -0.54795736 # occ. 0.00000000
band 605 # energy -0.55609990 # occ. 0.00000000
band 605 # energy -0.55593115 # occ. 0.00000000
band 605 # energy -0.55188877 # occ. 0.00000000
band 605 # energy -0.54748570 # occ. 0.00000000

I am puzzled why there is no occupation on certain K points.
Further, again for the unoccupied bands i get the following,

band 606 # energy -2.47308479 # occ. 1.00000000
band 606 # energy -2.47431327 # occ. 1.00000000
band 606 # energy -2.47561317 # occ. 1.00000000
band 606 # energy -2.47305228 # occ. 1.00000000
band 606 # energy -2.47426310 # occ. 1.00000000
band 606 # energy -2.47579841 # occ. 1.00000000
band 606 # energy -2.47451588 # occ. 1.00000000
band 606 # energy -2.47303599 # occ. 1.00000000
band 606 # energy -2.47447775 # occ. 1.00000000
band 606 # energy -2.47605405 # occ. 1.00000000
band 606 # energy -0.40477281 # occ. 0.00000000
band 606 # energy -0.41025062 # occ. 0.00000000
band 606 # energy -0.41631781 # occ. 0.00000000
band 606 # energy -0.40499572 # occ. 0.00000000
band 606 # energy -0.41056096 # occ. 0.00000000
band 606 # energy -0.41675915 # occ. 0.00000000
band 606 # energy -0.41070347 # occ. 0.00000000
band 606 # energy -0.40523729 # occ. 0.00000000
band 606 # energy -0.41104250 # occ. 0.00000000
band 606 # energy -0.41733138 # occ. 0.00000000

Could any one let me what i am observing.
Does this make any sense.

K

forsdan · #2 Post by **forsdan** » Mon Sep 19, 2011 11:34 am

I don't think I understand your question. The states are occupied if their energies are below the Fermi level, otherwise they are unoccupied. There is nothing strange with that.

Cheers,
Dan