Ion charge
Posted: Sun Sep 14, 2008 7:01 pm
Dear All,
Why is the ion charge in OUTCAR afer SCF calculation so not accurate? For exaple, when I sdudied GaAs, and I found the As ion charge is around 2.8 e which is far from its valance electron number:5.
It there any way to improve it. By the way, I tried to increase the Wig-Seits radius, and it did not help much.
Thanks in advance.
Why is the ion charge in OUTCAR afer SCF calculation so not accurate? For exaple, when I sdudied GaAs, and I found the As ion charge is around 2.8 e which is far from its valance electron number:5.
It there any way to improve it. By the way, I tried to increase the Wig-Seits radius, and it did not help much.
Thanks in advance.