UT theoretical chemistry code forum

bader -cp CHGCAR_sum

This will find the CPs for you together with info written in CPFU00.dat
It will tell you if the analysis passed/failed for a crystal/molecule system.

I updated the code in the last month or two to output the charge density.
Try getting the most up-to-date code, build and run to see if you get the charge.
Also, is your newest CP set self-consistent?

This totoal number looks much more reasonable.
The CP set is still not self-consistent. Unfortunately, the code that does the CP type counting is bugged at this moment for non-self consistent cases.

As for why it is not self consistent, there are a few reasons.
It could be that the grid density ...

This all-electron cube file contains atoms that are ~0.04 angstroms apart from each other, and the grid is relatively rough.
Theoretically, if the grid is smooth and fine enough, a self-consistent CP set can be found.
But I don't think it would be of any use since this atomic distance seems ...

My apologies!
I thought I replied!

In this case, the critical points (CPs) found were not self-consistent so the number of each type of CP does not match with what's in the CPFU00.dat.

This is a bug that I'm going to resolve so that stdout and CPFU00.dat are always consistent.

May I have your ...

Now the charge density is written correctly.
To obtain the most up to date source code, use
svn co http://theory.cm.utexas.edu/svn/bader

If you check out the latest version through svn, the interpolated charge density is printed out under coordinates.

Are you using the most recent code?
This is what I generate and charge density is in it.

Unique CP # : 12
Critical point is found at indices
30.648657921116648 38.189562854374657 48.261700630127471
Coordinates in cartesian are
2.8733116801046856 3.5802715175976241 4.5245344340744502
Direct ...

[quote=sergey post_id=18690 time=1604923328 user_id=11898]
Hi,
Сould you please explain how to get the file CPFU00.dat? I did not find any mention of him on the page http://theory.cm.utexas.edu/henkelman/code/bader.
Thanks
[/quote]

Hi Sergey

With the most updated code (unpublished) you can run ...

if you don't have TSASE but have ASE you could always do
ag 0*/CONTCAR or ag 0*/POSCAR

I've never visualized NEB results outside of the linux environment

Now you can find charge density written out for each critical point in the file CPFU00.dat

Ah! Sorry!
Try now you should be able to get that file

Hi

Thank you for your interest in the code!
I'm working on implementing these functions. Getting the charge density at the bond critical point is easy and will come in the next few days.
Getting which atoms the bond belongs to can be a bit harder. I'll let you know when a initial version is ready ...

This might be helpful:

Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems
by Samuel Chill, JCTC

Have you considered that your giving this system 2 negative charge made it difficult to converge somehow? What about make it converge first, then add the negative charge?
You could also try decreasing EDIFF, or different optimizers such as LBFGS

And honestly these 2 negative charge doesn't make ...