UT theoretical chemistry code forum

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 ...

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

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 ...

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, vtstcode6.1 ...

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

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 ...

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

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 ...

[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 VASP ...

[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 separate ...

[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?
Actually ...

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 ...