Getting Zero charges in Bader analysis

Bader charge density analysis

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mz_lida
Posts: 1
Joined: Sat Dec 12, 2015 8:24 pm

Getting Zero charges in Bader analysis

Post by mz_lida »

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 can't attached input files.. But 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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3layer.jpg
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graeme
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Posts: 1998
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Re: Getting Zero charges in Bader analysis

Post by graeme »

If you can upload your charge density file, I can take a look. If you compress it, and it is under 500MB, you should be allowed to attach it to a post.
lmehdizadegannam
Posts: 5
Joined: Mon Oct 19, 2015 5:25 pm

Re: Getting Zero charges in Bader analysis

Post by lmehdizadegannam »

Hi Professor,

Thank you very much for your respond. I attached the input file, cube file and ACF.dat file here.

This is also the link to these files:
https://www.dropbox.com/sh/0cwmj8zcwxqz ... ULBza?dl=0

I really appreciate your time.
Best,
Lida
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Bader-Analysis.zip
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graeme
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Re: Getting Zero charges in Bader analysis

Post by graeme »

It looks like the problem is that you have not have core charges in your charge density file. Some of your oxygen atoms are close enough to Sn or Pt so that they have no charge density maximum. If you can (i) represent the O core charge explicitly in your calculation or (ii) add the core charge to your charge density file, then the analysis will work properly.
lmehdizadegannam
Posts: 5
Joined: Mon Oct 19, 2015 5:25 pm

Re: Getting Zero charges in Bader analysis

Post by lmehdizadegannam »

Thank you Professor. I really appreciate your time. I will try these.

Best,
Lida
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