UT theoretical chemistry code forum

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

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

Great! Thanks!

Now you can find charge density written out for each critical point in the file CPFU00.dat

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=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With the most updated code (unpublished) you can run bader -cp to get CPFU00.dat

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

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

The current density value need to be divided by the cell volume.

wc5879 wrote:
> Are you using the most recent code?
> This is what I generate and charge density is in it.
>

Dear Friend
I also faced this problem, that is no information of the charge density in the CPFU.dat file. I use "02/08/20 - Version 1.04 Released". So how can I obtain the most recent code.

Now the charge density is written correctly.
To obtain the most up to date source code, use
svn co http://theory.cm.utexas.edu/svn/bader

Dear Ray (wc5879),

Regards the most up to date source code and your comment:

"Now the charge density is written correctly.
To obtain the most up to date source code, use
svn co http://theory.cm.utexas.edu/svn/bader"

I downloaded it and compile it, and used the code to calculate bond critical points for a molecule structure, however, it says:

Using least square gradient
This function is broken right now.

When I used the code released on 02/08/20 - Version 1.04 Released, I am able to calculate the bond critical points, and it says:
Using least square gradient
CRITICAL POINTS INFO WRITEN TO CPF.dat
CRITICAL POINTS FOUND: 13880
FINDING UNIQUE CRITICAL POINTS...
Found a unique bond critical point
Found a unique bond critical point
Found a unique bond critical point

So I think the most up to date source code has not updated the critical point calculation yet, because it says the "function is broken right now."

So I compare the code before update and after update, for subroutine critpoint_mod.f90, and found where to print the electron density, so for the before-update version, in line 552,
line 550, !PRINT *, SQRT(cpl(i)%force(1)**2 + cpl(i)%force(2)**2 + &
line 551, ! cpl(i)%force(3)**2)
line 552, I add WRITE (98,*) "Charge density is"
WRITE (98,*) cpl(i)%rho/vol

when I complied it, it tells that

critpoint_mod.f90:553:35:

WRITE (98,*) cpl(i)%rho/vol
1
Error: ‘rho’ at (1) is not a member of the ‘cpc’ structure

So, in summary:
1. looks like critical point does not work for the most update code (that's say it is testing version), but works for the code before update (the code released on 02/08/20 - Version 1.04, that is say it is a stable version)

2. is it possible to write a line for the electron density on the stable version, such as
line 552, I add WRITE (98,*) "Charge density is"
WRITE (98,*) cpl(i)%rho/vol

since I am not familiar with your code, I dont know where the electron density is located, but should not be cpl(i)%rho.
Could you please add such a line, so we can use the stable version and calculate the electron density on the bond critical point?

Thanks!

Fangyong