Getting slightly (0.2 eV) different charge when adding individual charges compared to the number of electrons

Bader charge density analysis

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lmehdizadegannam
Posts: 5
Joined: Mon Oct 19, 2015 5:25 pm

Getting slightly (0.2 eV) different charge when adding individual charges compared to the number of electrons

Post by lmehdizadegannam »

Hi,

I am using Bader Analysis for the Pt-SnO2 system with VASP. I could not include core charges with CP2K. So I used the optimized geometries obtained from CP2K and performed single point calculations with VASP 5.3. When doing the bader analysis I have two problems regarding old and new baders. When I use the old Bader (version v0.25c 09/25/08) I get the following error:

forrtl: severe (59): list-directed I/O syntax error, unit 100, file /home/lida/Desktop/28jan2016/sno2-all-1/old/CHGCAR
Image PC Routine Line Source
bader 080ABB10 Unknown Unknown Unknown
bader 080AB608 Unknown Unknown Unknown
bader 08089AF5 Unknown Unknown Unknown
bader 0805D530 Unknown Unknown Unknown
bader 0805D9D3 Unknown Unknown Unknown
bader 08074DFB Unknown Unknown Unknown
bader 0804FAB2 Unknown Unknown Unknown
bader 08050F8E Unknown Unknown Unknown
bader 080482FA Unknown Unknown Unknown
bader 0804827D Unknown Unknown Unknown
bader 080B39EA Unknown Unknown Unknown
bader 08048111 Unknown Unknown Unknown


And the problem with the new bader (Version 0.95 11/17/15) is that when I add the charges manually (with excel) I don't exactly get the same number which code gives we. For instance, for 5 layer Pt-SnO2 system the number which I'm getting by adding the individual charges is 2959.799. The number which code gives me is 2960. I tried different things but none of them had worked. In the following link I uploaded the files for Pt-SnO2, SnO2, and Pt. These files include input and output files for VASP, the analysis when I used new and old baders along with excel files for ACF.dat files.

https://www.dropbox.com/sh/om1o4xzlr0gq ... Keqda?dl=0

Can you please let me know what I should do to use the old version of bader? or to make the new version give me good results?

Thank you very much,
Lida
graeme
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Re: Getting slightly (0.2 eV) different charge when adding individual charges compared to the number of electrons

Post by graeme »

Hi Lida,

You should use the newest version and we should sort out any problems.

In the case of your sum, you are missing the 0.2005 e that were attributed to the vacuum (regions of low charge density). You can reduce the vacuum density or turn off this feature (using -vac off) to have this charge assigned to the atoms.
lmehdizadegannam
Posts: 5
Joined: Mon Oct 19, 2015 5:25 pm

Re: Getting slightly (0.2 eV) different charge when adding individual charges compared to the number of electrons

Post by lmehdizadegannam »

Thank you very much Professor for your reply. I try this and let you know of the results.

Best regards,
Lida
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