Calculation of charged atoms
Posted: 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.
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.