Bader Charge Analysis Problem

Bader charge density analysis

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Trivanni Yadav
Posts: 9
Joined: Thu Mar 14, 2024 3:26 am

Bader Charge Analysis Problem

Post by Trivanni Yadav »

Hello,

I have just started using Bader Charge, and this is my first time being on this forum.

As per the instructions, I first unpacked all the required files (for instance, Bader binary files, source code files, and chgsum.pl script). I ran electronic SCF calculation by adding these tags to my INCAR file:

LAECHG = .TRUE.
NSW=0
LWAVE = .FALSE.
LCHARG = .TRUE.


After it generates AECCAR0, AECCAR1, and AECCAR2 files. My system has 192 atoms. So, by using the chgsum.pl script to generate the CHGCAR_sum file, I received this message:

```
Atoms in file1: 0, Atoms in file2: 0
Points in file1: 7.1966367651e-06, Points in file2: 7.1966367651e-06
```

Which doesn't make sense to me, since I checked all my files along with the CHGCAR files, they have correct dimensions and the file is complete. Then I tried to use Bader:

```
./bader CHGCAR -ref CHGCAR_sum
```

I received this message:

```
GRID BASED BADER ANALYSIS (Version 1.05 08/19/23)
OPEN ... CHGCAR
VASP5-STYLE INPUT FILE
DENSITY-GRID: 160 x 160 x 160
CLOSE ... CHGCAR
RUN TIME: 0.87 SECONDS
OPEN ... CHGCAR_sum
VASP5-STYLE INPUT FILE
forrtl: severe (24): end-of-file during read, unit 100, file /home/tyadav/54209/CHGCAR_sum
Image PC Routine Line Source
bader 000000000048A056 Unknown Unknown Unknown
bader 000000000040EC7F Unknown Unknown Unknown
bader 0000000000412CA6 Unknown Unknown Unknown
bader 0000000000416CA9 Unknown Unknown Unknown
bader 0000000000401F08 Unknown Unknown Unknown
bader 000000000040187D Unknown Unknown Unknown
bader 0000000000514D41 Unknown Unknown Unknown
bader 000000000040175E Unknown Unknown Unknown
```
Can someone possibly help me with this issue? I really appreciate any possible suggestions.
Last edited by Trivanni Yadav on Fri Mar 15, 2024 5:08 pm, edited 1 time in total.
graeme
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Posts: 2265
Joined: Tue Apr 26, 2005 4:25 am
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Re: Bader Charge Analysis Problem

Post by graeme »

if you can make the two charge density funds, I can take a look at the problem.

Note: actually include the AECCAR0 and AECCAR2 files.
Trivanni Yadav
Posts: 9
Joined: Thu Mar 14, 2024 3:26 am

Re: Bader Charge Analysis Problem

Post by Trivanni Yadav »

Dr. Henkelman,

I would like to provide an update to my post.

I attempted to use "./bader CHGCAR" directly, and it executed successfully, generating ACF.dat, AVF.dat, and BCF.dat files. These files seem to be yielding meaningful results.

It appears that there might be an issue with the chgsum.pl script. Additionally, the download link provided on the webpage seems to be malfunctioning. Every time I attempt to access it, it fails to load. Consequently, I obtained the script from GitHub. However, I cannot ascertain its accuracy.
graeme
Site Admin
Posts: 2265
Joined: Tue Apr 26, 2005 4:25 am
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Re: Bader Charge Analysis Problem

Post by graeme »

try downloading our scripts from https://theory.cm.utexas.edu/vtsttools/download.html ; UT has recently restricted http access vs https, but you should be able to download our scripts from that link.
Trivanni Yadav
Posts: 9
Joined: Thu Mar 14, 2024 3:26 am

Re: Bader Charge Analysis Problem

Post by Trivanni Yadav »

I clicked on this link and then attempted to access the available vtst tar files. Unfortunately, nothing seems to work. The link is not working :(
Trivanni Yadav
Posts: 9
Joined: Thu Mar 14, 2024 3:26 am

Re: Bader Charge Analysis Problem

Post by Trivanni Yadav »

Dr. Henkelman,

Great News!!
The link works. I had to copy the link first and then paste it into a new tab, and then it downloaded successfully. The script works absolutely fine. Thank you so much! :)
graeme
Site Admin
Posts: 2265
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: Bader Charge Analysis Problem

Post by graeme »

good; I was going to suggest things like clearing your history and refreshing, ... but I assumed that it would sort itself out
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