My Community

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

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)