Search found 2 matches

by wangd
Sat May 28, 2016 8:25 am
Forum: Bader
Topic: Atomic volumes problem
Replies: 3
Views: 10795

Re: Atomic volumes problem

I have same question about bader volume, too. The core charge has been added to CHGCAR (chassum.pl AECCAR0 AECCAR2), but the volume have little difference even it is same sort of atom. So it make incorrect result of magnetization. The value even opposite to spin-charge density. How did I solve this ...
by wangd
Thu May 26, 2016 3:22 pm
Forum: Bader
Topic: About the bader volume which it gives
Replies: 0
Views: 17457

About the bader volume which it gives

Hi, there is something wrong with my bader analyse, Two specific bader volumes are larger than the others, abnormaly. So the result of charge in this area is not correct. So my question is how to adjust the volume of these two atoms. Does the parameter NGX works for this? I have tested it and the jo...