UT theoretical chemistry code forum

Hi, Dear all I have some dummy questions about Bader charges and I apologize if my questions are somehow very basic. I have a CoO slab optimized suing PBE + U (spin polarized) . The final Bader charges for all Co atoms are ~ +1.24 and for O are ~ -1.24. 1. Should n't the charges of atoms at the firs...

Thanks dear Prof. for your reply, But, is n't the option 2 a faster way? We can decrease the forces acting on images to a specified value using regular NEB. Then we can run our Cl-NEB. I dont think this method, technically,is wrong. Could you please enlighten me about this matter? I m conducting som...

I think this is a very general question. One way is to see the distance between your initial and final ones and then see how many images can be considered as proper. I usually use 4, 6 or 8 depending on the nature of my calculations.

Cheers

Hi, I just have a dummy question. I have three options to run a Cl-NEB 1. Run a NEB with force criterion of 0.4 - 0.5 eV/atom and then run a Cl-NEB 2. Run a NEB with force criterion of 0.05 - 0.1 eV/atom and then run a Cl-NEB 3. Run a Cl-NEB from scratch My force criterion for Cl-NEB is 0.05 eV/atom...

Dear Prof. Graeme, I have a problem with my NEB calculation. First I used IBRION = 3 and POTIM = 0.03 to decrease the forces below 0.8. Then I used different optimizers to continue the calculations. But after some steps the forces become high. I used LBFGS, FIRE and Damped MD as optimizers to contin...

Hi,

I was wondering that what you mean by "damage". Besides, why is your force convergence so high?

Thanks
That works for me

Hi,

I was wondering, during a typical NEB, how we can see the forces acting on each image after any ionic steps."nebef.pl" shows the forces for the last ionic step, but I want to see the forces for previous steps.

I d really appreciate if any one can help me.

Cheers

It has been described in many kinetics books, such as http://www.amazon.com/Concepts-Modern-C ... 3527316728.

Cheers
Kambiz

Hi,
Sorry, but just a question,
So after using IOPT=7, all forces are less than 0.1 and then after using IOPT = 1, the job is not converging??

Cheers

Hi,
yes, I usually use a value between -5 to -1.

Cheers

I think this is not related to this forum. Taken from VASP manual: For SPRING=0, each image is only allowed to move into the direction perpendicular to the current hyper-tangent, which is calculated as the normal vector between two neighboring images. The nudged elastic band method is applied when S...

Thanks a lot,

That was what I thought.

cheers

I d really appreciate it if you answer my question.

After using "split_dos" the DOSXX files have 7 columns. What are those columns?

Cheers

Hi,

I was wondering is it possible to know about the partial charges in different orbitals(s, p, d), using the Bader program?

Cheers