Search found 21 matches

by wc5879
Wed May 11, 2022 3:00 pm
Forum: Bader
Topic: Print out the results of QTAIM
Replies: 1
Views: 6721

Re: Print out the results of QTAIM

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.
by wc5879
Mon Dec 20, 2021 2:28 am
Forum: Bader
Topic: Bond critical point calculation problem
Replies: 9
Views: 13499

Re: Bond critical point calculation problem

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?
by wc5879
Mon Dec 13, 2021 5:09 pm
Forum: Bader
Topic: Bond critical point calculation problem
Replies: 9
Views: 13499

Re: Bond critical point calculation problem

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 is t...
by wc5879
Thu Dec 09, 2021 9:58 pm
Forum: Bader
Topic: Bond critical point calculation problem
Replies: 9
Views: 13499

Re: Bond critical point calculation problem

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 unreason...
by wc5879
Tue Nov 30, 2021 12:15 am
Forum: Bader
Topic: Bond critical point calculation problem
Replies: 9
Views: 13499

Re: Bond critical point calculation problem

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 cube f...
by wc5879
Tue Oct 19, 2021 4:28 pm
Forum: Bader
Topic: bond critical points
Replies: 11
Views: 38009

Re: bond critical points

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
by wc5879
Tue Oct 19, 2021 4:25 pm
Forum: Bader
Topic: electron density at the bond critical point (please help!!)
Replies: 9
Views: 12249

Re: electron density at the bond critical point (please help!!)

If you check out the latest version through svn, the interpolated charge density is printed out under coordinates.
by wc5879
Thu Dec 31, 2020 5:37 am
Forum: Bader
Topic: bond critical points
Replies: 11
Views: 38009

Re: bond critical points

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 coordinat...
by wc5879
Tue Nov 10, 2020 3:26 am
Forum: Bader
Topic: bond critical points
Replies: 11
Views: 38009

Re: bond critical points

[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 bader...
by wc5879
Thu Oct 22, 2020 4:13 pm
Forum: VTSTTools
Topic: How to view movie file generated by nebmovie.pl?
Replies: 4
Views: 12764

Re: How to view movie file generated by nebmovie.pl?

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
by wc5879
Tue Sep 29, 2020 4:30 pm
Forum: Bader
Topic: bond critical points
Replies: 11
Views: 38009

Re: bond critical points

Now you can find charge density written out for each critical point in the file CPFU00.dat
by wc5879
Fri Sep 25, 2020 5:58 pm
Forum: Bader
Topic: Missing source file?
Replies: 2
Views: 14464

Re: Missing source file?

Ah! Sorry!
Try now you should be able to get that file
by wc5879
Fri Sep 18, 2020 12:04 pm
Forum: Bader
Topic: bond critical points
Replies: 11
Views: 38009

Re: bond critical points

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 fo...
by wc5879
Wed Mar 08, 2017 3:42 pm
Forum: VTSTTools
Topic: trouble in converge
Replies: 25
Views: 49203

Re: trouble in converge

This might be helpful:

Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems
by Samuel Chill, JCTC
by wc5879
Wed Mar 08, 2017 2:58 pm
Forum: VTSTTools
Topic: Problems with charged vacancy
Replies: 9
Views: 19500

Re: Problems with charged vacancy

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 sens...