Search found 12 matches
- Fri Jun 07, 2024 11:56 pm
- Forum: VTSTTools
- Topic: Bug report for 6.3
- Replies: 1
- Views: 11173
Bug report for 6.3
IF block is not terminated properly in chain.F of vtstcode6.3 IF (newcar_exists) THEN CALL RD_POSCAR_HEAD(LATT_CUR, T_I, NIOND, NIONPD, NTYPD, NTYPPD, IO%IU0, IO%IU6) CALL RD_POSCAR(LATT_CUR, T_I, DYN, NIOND, NIONPD, NTYPD, NTYPPD, IO%IU0, IO%IU6) posion = DYN%POSION ENDIF I think ENDIF should be ad...
- Thu Aug 24, 2023 4:20 pm
- Forum: VTSTTools
- Topic: What vtstcode whould work with vasp6.2.1?
- Replies: 5
- Views: 26261
Re: What vtstcode whould work with vasp6.2.1?
Dear, Prof. Graeme.
Although the vtst6.1 didn't work, the vtstcode-182 worked well for the vasp6.2.1 compilation.
Thank you so much!
Sincerely,
Soonho
Although the vtst6.1 didn't work, the vtstcode-182 worked well for the vasp6.2.1 compilation.
Thank you so much!
Sincerely,
Soonho
- Sun Aug 20, 2023 9:39 pm
- Forum: VTSTTools
- Topic: What vtstcode whould work with vasp6.2.1?
- Replies: 5
- Views: 26261
Re: What vtstcode whould work with vasp6.2.1?
I appreciate the prompt response. Currently, our license only covers VASP5.4 ~ 6.2. When I tried the vtstcode 6.4, I got the following error: dynmat.F(241): error #6457: This derived type name has not been declared. [NH_CHAINS] TYPE(nh_chains) :: NHC -----------^ dynmat.F(258): error #6784: The numb...
- Sat Aug 19, 2023 10:43 pm
- Forum: VTSTTools
- Topic: What vtstcode whould work with vasp6.2.1?
- Replies: 5
- Views: 26261
What vtstcode whould work with vasp6.2.1?
Dear, prof. Graeme. I'm trying to compile vasp6.2.1 with the vtst code. According to the manual, I should use vtstcode 4.1. "For vasp.6.2.1 you will need vtstcode 4.1 (revision 182)." But I can't find where I should get them. Through svn access, I was only able to get vtstcode5, vtstcode6....
- Fri Jan 24, 2020 4:15 am
- Forum: VTSTTools
- Topic: H2O drifting away during NEB
- Replies: 6
- Views: 17887
Re: H2O drifting away during NEB
Dear, prof. Graeme.
Your results obviously show that it's not a problem of the pathway but the optimizer I used. I might need to use QM (or FIRE) and test those variables.
Thank you so much for your help.
Have a wonderful day & weekend!
Sincerely,
Soonho
Your results obviously show that it's not a problem of the pathway but the optimizer I used. I might need to use QM (or FIRE) and test those variables.
Thank you so much for your help.
Have a wonderful day & weekend!
Sincerely,
Soonho
- Wed Jan 22, 2020 4:50 pm
- Forum: VTSTTools
- Topic: H2O drifting away during NEB
- Replies: 6
- Views: 17887
Re: H2O drifting away during NEB
First of all, Thank you for your help. I noticed that you relaxed the structure at the neutral net charge of the system for the initial state. Since I tried to mimic the large negative potential environment, I increased the total number of electron on purpose which evokes water desorption and makes ...
- Wed Jan 15, 2020 6:53 pm
- Forum: VTSTTools
- Topic: H2O drifting away during NEB
- Replies: 6
- Views: 17887
Re: H2O drifting away during NEB
Thank you so much for your prompt response.
I'm also trying to see if # of images (to reduce the distance below 1 A) or LBFGS optimizer can resolve this problem.
I hope you have a lovely day!
Sincerely,
Soonho
I'm also trying to see if # of images (to reduce the distance below 1 A) or LBFGS optimizer can resolve this problem.
I hope you have a lovely day!
Sincerely,
Soonho
- Wed Jan 15, 2020 2:35 am
- Forum: VTSTTools
- Topic: H2O drifting away during NEB
- Replies: 6
- Views: 17887
H2O drifting away during NEB
Hello, prof. Graeme I'm struggling with proton transfer from neutral water to Cu(111). (Volmer reaction) I have 3 H2O in the system and the final state would be 2H2O(l)+OH*+H*. During the NEB, H2O drift away from the surface making high forces as follows. Step max_force barrier image delta_barrier 0...
- Fri Apr 24, 2015 5:30 am
- Forum: VTSTTools
- Topic: [NEB] Energy barrier depends on number of images
- Replies: 9
- Views: 21298
Re: [NEB] Energy barrier depends on number of images
[quote="graeme"]Oh I see. You should use the climbing image method so that a single image will converge right to the saddle.[/quote] Dear Dr. Henkelman, Thanks for your response, again. The thing is that I already used the climbing image method as you can see the OUTCAR file. OPT: Using VA...
- Thu Apr 23, 2015 6:27 am
- Forum: VTSTTools
- Topic: [NEB] Energy barrier depends on number of images
- Replies: 9
- Views: 21298
Re: [NEB] Energy barrier depends on number of images
[quote="graeme"]I'm looking at the energy pathway that you posted. You may view this as a single mechanism, but there is clearly an intermediate minimum along the path. I suggest minimizing that image (the 5th point in your plot) to see what minimum that corresponds to. Then, calculate sep...
- Wed Apr 22, 2015 6:00 am
- Forum: VTSTTools
- Topic: [NEB] Energy barrier depends on number of images
- Replies: 9
- Views: 21298
Re: [NEB] Energy barrier depends on number of images
[quote="graeme"]I suggest minimizing the intermediate configuration and run two separate bands of 3-5 images for each elementary step.[/quote] Thanks for the quick reply. But did you understood that the attached figure (and my question) is about energy barrier vs. reaction coordinate? Actu...
- Tue Apr 21, 2015 4:37 am
- Forum: VTSTTools
- Topic: [NEB] Energy barrier depends on number of images
- Replies: 9
- Views: 21298
[NEB] Energy barrier depends on number of images
Hi. I'm calculating the energy barrier of CO oxidation. Although I found some posts about the appropriate number of images (3~5 or 4, 6, 8), I have a question. My calculation shows that the energy barrier depends on the number of images. (I attached a graph about it) I'm wondering that 4 images are ...