Bulk Charge State, Correcting for the Supercell charge interaction
Posted: Wed Sep 14, 2011 3:47 am
Hello.
I am trying to perform a charge state analysis of some impurities I have in the bulk state.
I am aware that the minimum energy is determined by the charge state formation energy.
I am furthermore aware that the charge state of the unit cell can be controlled using the NELECT flag.
What I am concerned about is that the excess (or reduced) charge will interact with the respective charges in the infinitely repeated images of the supercell, and that this will add spurious energies and make comparison difficult or impossible. i.e., I am concerned that an excess charge of -1, will result in the charge in the cell spuriously interacting with itself in the image.
How does one correct for the cell-image charge interaction?
What is the correct set of flags?
Do you have a link to the appropriate section of the vasp manual? or any other relevant reading?
Cheers,
Some guy
I am trying to perform a charge state analysis of some impurities I have in the bulk state.
I am aware that the minimum energy is determined by the charge state formation energy.
I am furthermore aware that the charge state of the unit cell can be controlled using the NELECT flag.
What I am concerned about is that the excess (or reduced) charge will interact with the respective charges in the infinitely repeated images of the supercell, and that this will add spurious energies and make comparison difficult or impossible. i.e., I am concerned that an excess charge of -1, will result in the charge in the cell spuriously interacting with itself in the image.
How does one correct for the cell-image charge interaction?
What is the correct set of flags?
Do you have a link to the appropriate section of the vasp manual? or any other relevant reading?
Cheers,
Some guy