Error: Should be no new maxima in edge refinement

Bader charge density analysis

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liam3935
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Error: Should be no new maxima in edge refinement

Post by liam3935 » Tue Nov 24, 2015 5:33 pm

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 » Tue Nov 24, 2015 7:46 pm

If you post your charge density files, I'll debug.

liam3935
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Re: Error: Should be no new maxima in edge refinement

Post by liam3935 » Wed Nov 25, 2015 12:32 am

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 » Wed Nov 25, 2015 12:53 am

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

Post by liam3935 » Wed Nov 25, 2015 6:29 am

Thank you. I have already uploaded them. Please check the attached files.
Attachments
CHGCAR_sum.7z
(43.81 MiB) Downloaded 276 times
CHGCAR.7z
(37.62 MiB) Downloaded 316 times

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

Post by graeme » Wed Nov 25, 2015 6:39 pm

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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