UT theoretical chemistry code forum

Dear Profesor;

I downloaded all the updated files (http://theory.cm.utexas.edu/svn/bader/).

I have successfully completed the update using the following command;
-------------------------------------------
asus@asus-VirtualBox:~/Desktop/$ cd bader_update
asus@asus-VirtualBox:~/Desktop/bader ...

wc5879 wrote:
> 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 ...

Dear Professor;
Thank you very much for your reply. How do i increase the grid density or should I use a different program than the quantum espresso program for this calculation?

Dear Professor;
Thank you very much for your reply. I made a wrong calculation using the wrong input file. I fixed this situation and handled the cube files using the correct input files, but couldn't get the bond critical point (as below). Cube files (corrected) are attached. I request you to help ...

Thank you very much for your reply. The Cube files and the Quantum espresso input files used for the calculation of cube files are also attached.
Best Regard

Hello

''./bader NaCl_valence.cube -ref NaCl_allelec.cube -cp''

I have used this command and Why didn't the '' Unique Bond Critical Point count '' finally consist of calculation of CPFU.dat file?

Critical point is found at indices
199.750768742182 95.7334269265248 4.52264630712299
Coordinates in ...

Thank you very much Dear graeme.

./bader NaCl_valence.cube -ref NaCl_allelec.cube -p ...
it is ok

I installed the bader program as follows.
$ wget http://theory.cm.utexas.edu/henkelman/code/bader/download/bader_lnx_64.tar.gz
$ tar xzvf bader_lnx_64.tar.gz

I created ACF.dat and BCF.dat files with this command ''./bader NaCl_valence.cube -ref NaCl_allelec.cube'' (I got these cube files with ...