CHARGE
Posted: Thu Aug 23, 2007 1:29 pm
hi all,
How do I get the accurate charges on each of the atoms..?
The total number of valence electrons on each of the atom is seem to be written in the OUTCAR file. The total of the electrons seem to be invaraibly less than the total valence electrons of the input atoms.
I am pretty confused..
How should I go about to get the charge on the atoms in a straight forward way..?
thanx in advance
How do I get the accurate charges on each of the atoms..?
The total number of valence electrons on each of the atom is seem to be written in the OUTCAR file. The total of the electrons seem to be invaraibly less than the total valence electrons of the input atoms.
I am pretty confused..
How should I go about to get the charge on the atoms in a straight forward way..?
thanx in advance