Bader charge analysis

Bader charge density analysis

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davidclay123
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Joined: Fri Aug 18, 2017 4:29 pm

Bader charge analysis

Post by davidclay123 » Fri Aug 18, 2017 4:34 pm

Dear All,

I've been using the Bader charge analysis tool in Virtual Nanolab to analyze VASP calculations. DO you guys happen to know the version of the Bader software is implemented in VNL?
While using the Bader software directly (version 0.95 11/17/15, as technical issues stopped me from using the version 1.00 01/11/17), I obtain different charges than the ones given by VNL.

Many thanks!

graeme
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Re: Bader charge analysis

Post by graeme » Fri Aug 18, 2017 4:44 pm

A developer at QuantumWise, Sam Chill, will know about the version in Virtual Nanolab. I'll contact him.

If you have an example charge density for which different versions of the Bader code give different charges, I can probably figure out why and which is correct.

chill
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Joined: Tue Jul 28, 2009 9:04 pm

Re: Bader charge analysis

Post by chill » Fri Aug 18, 2017 4:57 pm

While the output from the Bader analysis in VNL may look similar to the bader program developed by Graeme's group, it is not the same program. The implementation in VNL uses the on-grid algorithm, which is not as accurate as the near-grid algorithm, which is used by default in the original bader program. It is also important that you select the configuration (POSCAR), the electron density (CHGCAR), the core electron density (AECCAR0), as well as the non-pseudoized valance electron density (AECCAR2) files on the labfloor when doing the bader anaysis in VNL. Otherwise, the results will be meaningless because the density will be missing charge near the atomic centers.

If you want to directly compare VNL to the original bader program you should run the later with the "-b ongrid" option. I believe you should get nearly the exact same results in that case. If you do not, feel free to post a bug report on our forum (http://quantumwise.com/forum/).

If you are interested in seeing additional features added to our bader analysis in VNL, make a request on our forums and perhaps it can be implemented in a future release.

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