Error: Should be no new maxima in edge refinement

Bader charge density analysis

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liam3935
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Joined: Sat Nov 21, 2015 10:34 pm

Error: Should be no new maxima in edge refinement

Post by liam3935 »

Hi, I'm a new user of bader charge analysis. A error displayed when I run "bader CHGCAR -ref CHGCAR_sum". Could you tell me how to solve it? Thank you.
graeme
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Re: Error: Should be no new maxima in edge refinement

Post by graeme »

If you post your charge density files, I'll debug.
liam3935
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Joined: Sat Nov 21, 2015 10:34 pm

Re: Error: Should be no new maxima in edge refinement

Post by liam3935 »

Thank you for your quick responds. I tried to attach CHGCAR and CHGCAR_sum, but failed. How can I post the files?
graeme
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Re: Error: Should be no new maxima in edge refinement

Post by graeme »

Make sure to zip/bzip2/gzip them so they are small enough. Or, use dropbox/your-favorite-cloud-service/web-page to upload them.
liam3935
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Joined: Sat Nov 21, 2015 10:34 pm

Re: Error: Should be no new maxima in edge refinement

Post by liam3935 »

Thank you. I have already uploaded them. Please check the attached files.
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CHGCAR_sum.7z
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CHGCAR.7z
(37.62 MiB) Downloaded 1158 times
graeme
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Re: Error: Should be no new maxima in edge refinement

Post by graeme »

There is a problem with your CHGCAR_sum figure. If you visualize it, for example in vesta, you will see that something has gone wrong in how it was generated. It is probably related to the fact that the numbers in the CHGCAR_sum file are not in standard fortran format. Also, there are many large negative values in that file as well as rapid oscillations between positive and negative values of similar magnitude.

You can see that doing a Bader analysis on the CHGCAR file alone works fine.
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