Search found 8 matches

by Taha55
Wed Dec 22, 2021 11:33 am
Forum: Bader
Topic: Bond critical point calculation problem
Replies: 9
Views: 13518

Re: Bond critical point calculation problem

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_update$ ...
by Taha55
Sun Dec 19, 2021 8:54 pm
Forum: Bader
Topic: Bond critical point calculation problem
Replies: 9
Views: 13518

Re: Bond critical point calculation problem

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 could b...
by Taha55
Mon Dec 13, 2021 8:24 pm
Forum: Bader
Topic: Bond critical point calculation problem
Replies: 9
Views: 13518

Re: Bond critical point calculation problem

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?
by Taha55
Sun Dec 12, 2021 8:08 am
Forum: Bader
Topic: Bond critical point calculation problem
Replies: 9
Views: 13518

Re: Bond critical point calculation problem

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?...
by Taha55
Tue Nov 30, 2021 10:14 am
Forum: Bader
Topic: Bond critical point calculation problem
Replies: 9
Views: 13518

Re: Bond critical point calculation problem

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
by Taha55
Mon Nov 22, 2021 8:12 pm
Forum: Bader
Topic: Bond critical point calculation problem
Replies: 9
Views: 13518

Bond critical point calculation problem

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 cart...
by Taha55
Tue Nov 16, 2021 9:42 pm
Forum: Bader
Topic: Bader error
Replies: 2
Views: 7976

Re: Bader error

Thank you very much Dear graeme.

./bader NaCl_valence.cube -ref NaCl_allelec.cube -p ...
it is ok
by Taha55
Tue Nov 16, 2021 9:20 pm
Forum: Bader
Topic: Bader error
Replies: 2
Views: 7976

Bader error

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 quantu...