Getting Zero charges in Bader analysis

姚懿 yao... at gmail.com
Mon Dec 14 20:40:09 CET 2015


I had this problem with liquid water system ,once. 

However, increasing the cutoff or using stride 1 for cube print fixed it.


Yi

On Monday, December 14, 2015 at 11:45:49 AM UTC-5, Lida Namin wrote:
>
> 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 attached the 
> system which I am modeling..I also attached  ACF.dat generated by bader.. 
>  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
>
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