Search found 14 matches
- Thu Dec 31, 2020 5:37 am
- Forum: Bader
- Topic: bond critical points
- Replies: 7
- Views: 2360
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...
- Tue Nov 10, 2020 3:26 am
- Forum: Bader
- Topic: bond critical points
- Replies: 7
- Views: 2360
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 Thanks [/quote] Hi Sergey With the most updated code (unpublished) you can run bader...
- Thu Oct 22, 2020 4:13 pm
- Forum: VTSTTools
- Topic: How to view movie file generated by nebmovie.pl?
- Replies: 5
- Views: 1668
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
ag 0*/CONTCAR or ag 0*/POSCAR
I've never visualized NEB results outside of the linux environment
- Tue Sep 29, 2020 4:30 pm
- Forum: Bader
- Topic: bond critical points
- Replies: 7
- Views: 2360
Re: bond critical points
Now you can find charge density written out for each critical point in the file CPFU00.dat
- Fri Sep 25, 2020 5:58 pm
- Forum: Bader
- Topic: Missing source file?
- Replies: 2
- Views: 1473
Re: Missing source file?
Ah! Sorry!
Try now you should be able to get that file
Try now you should be able to get that file
- Fri Sep 18, 2020 12:04 pm
- Forum: Bader
- Topic: bond critical points
- Replies: 7
- Views: 2360
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...
- Wed Mar 08, 2017 3:42 pm
- Forum: VTSTTools
- Topic: trouble in converge
- Replies: 25
- Views: 32131
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
Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems
by Samuel Chill, JCTC
- Wed Mar 08, 2017 2:58 pm
- Forum: VTSTTools
- Topic: Problems with charged vacancy
- Replies: 9
- Views: 11826
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...
- Fri Jul 03, 2015 12:02 pm
- Forum: Bader
- Topic: svn version of bader compilling failed.
- Replies: 7
- Views: 13359
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...
- Thu Jul 02, 2015 11:18 am
- Forum: Bader
- Topic: svn version of bader compilling failed.
- Replies: 7
- Views: 13359
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...
- Wed Jun 25, 2014 3:05 am
- Forum: VTSTTools
- Topic: install error with new version
- Replies: 4
- Views: 10876
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...
- Thu Jun 12, 2014 3:59 pm
- Forum: VTSTTools
- Topic: install error with new version
- Replies: 4
- Views: 10876
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!
Thank you for the notice, I have updated the text, please be patient with the hyperlinks to come up...
Thanks!
- Thu May 22, 2014 8:44 pm
- Forum: Bader
- Topic: Install problem
- Replies: 3
- Views: 10563
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...
- Thu May 22, 2014 8:41 pm
- Forum: VTSTTools
- Topic: VASP-MD velocities and VACF
- Replies: 15
- Views: 28794
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...