interstitial contribution to DOS
Posted: Sat Jun 07, 2008 4:32 am
Hello !
Is there any way to find a contribution of interstitial regions to total DOS?
I found that the sum of all s, p, d, f of all atoms per unit cell is not equal to the total DOS. I also conjecture that the sum depends on RWIGS keyword.
Then, is it true that the total DOS - the sum of all projected DOS's = interstitial DOS, based on the RWIGS setting? Or VASP just prints out the interstitial DOS somewhere?
Can anyone explain this?
I found some impurity states missing in the sum, forcing me to think that actually impurity states arise from the interstitial region (somewhat nonsense?).
Thanks,
Jay
Is there any way to find a contribution of interstitial regions to total DOS?
I found that the sum of all s, p, d, f of all atoms per unit cell is not equal to the total DOS. I also conjecture that the sum depends on RWIGS keyword.
Then, is it true that the total DOS - the sum of all projected DOS's = interstitial DOS, based on the RWIGS setting? Or VASP just prints out the interstitial DOS somewhere?
Can anyone explain this?
I found some impurity states missing in the sum, forcing me to think that actually impurity states arise from the interstitial region (somewhat nonsense?).
Thanks,
Jay