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 ...
Search found 39 matches
- Mon Apr 14, 2014 7:53 am
- Forum: Bader
- Topic: dummy questions about Bader charges
- Replies: 1
- Views: 63231
- Mon Apr 07, 2014 10:25 pm
- Forum: VTSTTools
- Topic: pre-convergence before Cl-NEB
- Replies: 2
- Views: 74038
Re: pre-convergence before Cl-NEB
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 ...
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 ...
- Mon Apr 07, 2014 8:41 am
- Forum: VTSTTools
- Topic: How many images should I set up?
- Replies: 1
- Views: 59472
Re: How many images should I set up?
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
Cheers
- Mon Apr 07, 2014 7:55 am
- Forum: VTSTTools
- Topic: pre-convergence before Cl-NEB
- Replies: 2
- Views: 74038
pre-convergence before Cl-NEB
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 ...
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 ...
- Fri Jul 19, 2013 11:38 am
- Forum: VTSTTools
- Topic: NEB convergence
- Replies: 0
- Views: 54820
NEB convergence
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 ...
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 ...
- Tue Jul 16, 2013 6:52 am
- Forum: VTSTTools
- Topic: the structure is damaged using the NEB calculation
- Replies: 1
- Views: 60417
Re: the structure is damaged using the NEB calculation
Hi,
I was wondering that what you mean by "damage". Besides, why is your force convergence so high?
I was wondering that what you mean by "damage". Besides, why is your force convergence so high?
- Tue Jun 18, 2013 4:07 am
- Forum: VTSTTools
- Topic: forces on images (NEB)
- Replies: 2
- Views: 77031
Re: forces on images (NEB)
Thanks
That works for me
That works for me
- Mon Jun 17, 2013 3:56 am
- Forum: VTSTTools
- Topic: forces on images (NEB)
- Replies: 2
- Views: 77031
forces on images (NEB)
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
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
- Fri Feb 22, 2013 2:37 am
- Forum: VTSTTools
- Topic: Pre-Exponential factor calculation
- Replies: 7
- Views: 171930
Re: Pre-Exponential factor calculation
It has been described in many kinetics books, such as http://www.amazon.com/Concepts-Modern-C ... 3527316728.
Cheers
Kambiz
Cheers
Kambiz
- Fri Feb 22, 2013 2:32 am
- Forum: VTSTTools
- Topic: NEB computation for CH3O + H reaction
- Replies: 4
- Views: 110578
Re: NEB computation for CH3O + H reaction
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
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
- Fri May 11, 2012 4:24 am
- Forum: VTSTTools
- Topic: Spring = 5 or -5?
- Replies: 4
- Views: 111287
Re: Spring = 5 or -5?
Hi,
yes, I usually use a value between -5 to -1.
Cheers
yes, I usually use a value between -5 to -1.
Cheers
- Wed May 02, 2012 11:38 pm
- Forum: VTSTTools
- Topic: Spring = 5 or -5?
- Replies: 4
- Views: 111287
Re: Spring = 5 or -5?
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 ...
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 ...
Re: split_dos
Thanks a lot,
That was what I thought.
cheers
That was what I thought.
cheers
split_dos
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
After using "split_dos" the DOSXX files have 7 columns. What are those columns?
Cheers
- Wed Mar 28, 2012 1:41 am
- Forum: Bader
- Topic: partial charges in different orbtials
- Replies: 0
- Views: 60912
partial charges in different orbtials
Hi,
I was wondering is it possible to know about the partial charges in different orbitals(s, p, d), using the Bader program?
Cheers
I was wondering is it possible to know about the partial charges in different orbitals(s, p, d), using the Bader program?
Cheers