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

## bond critical points

**Moderator:** moderators

### Re: bond critical points

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

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

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

### Re: bond critical points

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

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

### Re: bond critical points

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With the most updated code (unpublished) you can run bader -cp to get CPFU00.dat

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With the most updated code (unpublished) you can run bader -cp to get CPFU00.dat

### Re: bond critical points

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

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

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

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