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bond critical points

Posted: Tue Sep 15, 2020 11:28 am
by lkasillas77
Hi,
I recently discovered the critical point calculation option.
The charge density at the critical point, and to which atoms the bonding belongs to, would be great information to have.

Thanks, and all the best

Re: bond critical points

Posted: Fri Sep 18, 2020 12:04 pm
by wc5879
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 for testing!

Thanks
Ray

Re: bond critical points

Posted: Tue Sep 22, 2020 2:57 pm
by lkasillas77
Great! Thanks!

Re: bond critical points

Posted: Tue Sep 29, 2020 4:30 pm
by wc5879
Now you can find charge density written out for each critical point in the file CPFU00.dat

Re: bond critical points

Posted: Mon Nov 09, 2020 12:02 pm
by sergey
Hi,
–°ould 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

Re: bond critical points

Posted: Tue Nov 10, 2020 3:26 am
by wc5879
[quote=sergey post_id=18690 time=1604923328 user_id=11898]
Hi,
–°ould 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With the most updated code (unpublished) you can run bader -cp to get CPFU00.dat

Re: bond critical points

Posted: Mon Dec 28, 2020 2:44 pm
by Henry
Dear Friend
When I type "./bader -cp CHGCAR_sum", I got CPFU.dat file, however, there is information except for the charge density, as below. Where is the charge density for every critical point?

________________________________________
_______________________________________
Critical point is found at indices
49.6033318409459 144.320949409037 64.9102686590824
Coordinates in cartesian are
-0.597538978299601 3.73656688184543 10.9124959986324
Direct coordinates are
0.551148131566066 0.644289952718913 0.259641074636330
Gradiant is
-0.117478399222265 -0.211881296040168 -0.303307403953952
Hessian is
-36685129.9882007 -20495527.9364665 6052424.90355038
-20495527.9364665 -22695629.3830605 -14240810.6014239
6052424.90355038 -14240810.6014239 110753139.108960
Eigenvalues are
-51418702.2767541 -9920282.24233555 112711364.256788
Eigenvectors are
0.808774227290269 0.587728829398218 2.142597407888447E-002
-0.585479436944079 0.801161594253897 0.123910971298744
5.566038255952518E-002 -0.112760467304612 0.992061993439207
This is a bond critical point

Re: bond critical points

Posted: Thu Dec 31, 2020 5:37 am
by wc5879
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 coordinates are
0.19155411200697905 0.23868476783984161 0.30163562893829671
Charge density is
6335.8629039329671
Gradiant is
6.0650668842754385E-007 5.5607154081371846E-007 2.3076597699400736E-007
Hessian is
-1488.9661980415549 28213.411260854053 -32325.339270833094
28213.411260854053 -43218.057505563869 -15731.458214505383
-32325.339270833094 -15731.458214505383 -38749.948091885206
Eigenvalues are
-57796.882596592448 -56867.994644220111 31207.905445321932
Eigenvectors are
-0.60441852006960606 4.5393550660914980E-002 0.79537266621079106
0.57742510812773284 0.71280053165370727 0.39811511724357873
-0.54887020059440583 0.69989629777031059 -0.45704121834564260
This is a bond critical point