Calculation of charged atoms

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
ksarek
Posts: 1
Joined: Tue Apr 05, 2011 10:28 am
Contact:
Contact ksarek

Calculation of charged atoms

Post by ksarek » Tue Apr 05, 2011 10:44 am

Good day.

I really need your advice.

I want to calculate charged iodine chains. It is complex structure, with pairs of negative ions and neutral atoms.

How can i simulate such structure in the ABINIT package? How can i set a charge for certain atoms?

Thanks you in advance.
Top
Locked

Return to “Ground state”