Search found 13 matches

by wc5879
Tue Nov 10, 2020 3:26 am
Forum: Bader
Topic: bond critical points
Replies: 5
Views: 1312

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 Thanks [/quote] Hi Sergey With the most updated code (unpublished) you can run bader...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: 669

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: 5
Views: 1312

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: 1028

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: 5
Views: 1312

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: 29746

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: 11085

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...
by wc5879
Fri Jul 03, 2015 12:02 pm
Forum: Bader
Topic: svn version of bader compilling failed.
Replies: 7
Views: 12699

Re: svn version of bader compilling failed.

[1] 0.28a means a version that we give to the software, but svn versions are different, and 0.28a is not a svn version. There may be many svn versions for 0.28a, as svn versions are saves along the path of development. [2] I'm not sure what you mean ""unfixed issue till now". I was ad...
by wc5879
Thu Jul 02, 2015 11:18 am
Forum: Bader
Topic: svn version of bader compilling failed.
Replies: 7
Views: 12699

Re: svn version of bader compilling failed.

There was a non-functional version at one point in history. If you get the latest version everything should be fine. [quote="hongyi"]Hi all, I use the following command to obtain the svn version of bader: svn co http://theory.cm.utexas.edu/svn/bader And then compile it with the following c...
by wc5879
Wed Jun 25, 2014 3:05 am
Forum: VTSTTools
Topic: install error with new version
Replies: 4
Views: 10477

Re: install error with new version

[quote="jcconesa"]Hi, I see that the web page has changed. And the bader program itself has disappeared. Maybe not only the bdrpro.F file, but also the bader program itsef, were both faulty? If so, then why are files bdr_changes and mkbdrpro.pl retained? Will a good new version of bader pr...
by wc5879
Thu Jun 12, 2014 3:59 pm
Forum: VTSTTools
Topic: install error with new version
Replies: 4
Views: 10477

Re: install error with new version

Hi
Thank you for the notice, I have updated the text, please be patient with the hyperlinks to come up...
Thanks!
by wc5879
Thu May 22, 2014 8:44 pm
Forum: Bader
Topic: Install problem
Replies: 3
Views: 10101

Re: Install problem

[quote="Fadwa"]Hallo Me too, I am new user of Bader, I download the source code (Ubuntu 12.10 (64)) but I didn't know How to compile it? Also run it? please give me some help. Thanks[/quote] to compile, use the make file. for linux, this should be the command : make -f makefile.lnx_ifort t...
by wc5879
Thu May 22, 2014 8:41 pm
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 15
Views: 27024

Re: VASP-MD velocities and VACF

Hi Y'all It turned out that the script xdat2vdat.pl cannot read mass properly from the OUTCAR this has been corrected It has been verified that the script calculates velocities and kinetic energies and effective temperatures correctly. The calculation is strictly based on XDATCAR therefore its resul...