UT theoretical chemistry code forum

[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...