Getting Zero charges in Bader analysis
Posted: Mon Dec 14, 2015 3:56 pm
Hi,
I am trying to do bader analysis..I used cp2k to create a cube file to run the bader file. When I do bader analysis, I get Zero charges. I am modeling Pt-SnO2 system. 3layer SnO2 with Pt cluster on top of it. I also tried really high cutoffs such as 1800 Hartree and less( 300 Hartee to 1800 Hartee). I don't know how I should fix this problem?
Can anyone help me?
Thank you so much.
Best,
Lida
I am trying to do bader analysis..I used cp2k to create a cube file to run the bader file. When I do bader analysis, I get Zero charges. I am modeling Pt-SnO2 system. 3layer SnO2 with Pt cluster on top of it. I also tried really high cutoffs such as 1800 Hartree and less( 300 Hartee to 1800 Hartee). I don't know how I should fix this problem?
Can anyone help me?
Thank you so much.
Best,
Lida