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Getting Zero charges in Bader analysis
Posted: Wed Jan 03, 2018 8:15 pm
by MaxScott
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?
Max Scott,
www.magentoextensions.org
Re: Getting Zero charges in Bader analysis
Posted: Thu Jan 04, 2018 2:22 am
by graeme
Search this forum for information about core charge.
Re: Getting Zero charges in Bader analysis
Posted: Wed Jan 17, 2018 1:46 pm
by annawarren
[quote=MaxScott post_id=9566 time=1515010536 user_id=8427]
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?
Max Scott,
https://www.facebook.com/maxpolyakov123?ref=br_rs
[/quote]
Is it your first analysis?