Getting Zero charges in Bader analysis
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.
On Monday, December 14, 2015 at 11:45:49 AM UTC-5, Lida Namin wrote:
> 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.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user