Hi friends,
To calculate the effect of charge state, We have to provide desirable no of electron in NELECT = # in INCAR file.
If we have, different types of defects, like Boron, Hydrogen defect in Si.
If I wish to put H+ and B- ions in Si matrix. What changes I should make in input files.
How the VASP come works for charge state ?
Please suggest !!
Amit
Charge-state effect
Moderators: Global Moderator, Moderator
-
Amit
Charge-state effect
Last edited by Amit on Fri Jun 20, 2008 4:49 pm, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Charge-state effect
you can only charge the whole cell by setting NELECT in vasp. The system will then converge to the self-consistent solution of the positively/negatively charged cell. The localization of the extra/missing charge can best be viewed by plotting the charge density differences of the neutral and the charged cell (with the same ionic geometry)
Last edited by admin on Mon Jun 23, 2008 7:55 pm, edited 1 time in total.