UT theoretical chemistry code forum

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 Thanks [/quote] Hi Sergey With the most updated code (unpublished) you can run bader...

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 fo...

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 sens...

[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...

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...

[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...

Hi
Thank you for the notice, I have updated the text, please be patient with the hyperlinks to come up...
Thanks!

[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...

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...