Bader and CAstep

Bader charge density analysis

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graeme
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Re: Bader and CAstep

Post by graeme »

Interestingly, I see that they have used the minimum distance from the atoms to the Bader surfaces as the ionic radius -- just as you said. I don't have any experience with this, and I can't really help in terms of knowing if this makes any sense.
chandley
Posts: 1
Joined: Thu Jul 16, 2015 8:10 am

Re: Bader and CAstep

Post by chandley »

Hi,

I am trying to perform an analysis, using CASTEP, and of course I am running into the issue of not getting the right amount of electrons in my system. This is clearly because I am not getting the core charge density as part of the density output from CASTEP. What option in CASTEP am I missing in order to correct this issue so that the Bader analysis can be performed correctly?

Thanks,

Chris
qt0809
Posts: 2
Joined: Tue Aug 25, 2015 7:34 am

Re: Bader and CAstep

Post by qt0809 »

hello graeme,

When converting the castep density and the cube format,I always get the wrong out file.After reading some information on internet,I still failed to figure it out. My Material Studio version is 8.0,I don't know whether this is the problem.Files are attached.
Any suggestions would be greatly appreciated!

best regards
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