graeme wrote:
> just get this to converge before you try anything more fancy. And check
> that you have the same settings in your NEB as compared to the endpoints -
> I see a disconcerting shift in the entire top layer between the neb images
> and the final structure.
Ok..Thanks for the tips and yes ...
Search found 7 matches
- Wed Feb 07, 2024 4:22 pm
- Forum: VTSTTools
- Topic: Force is not going below 0.1 eV/Å in my NEB calculation
- Replies: 6
- Views: 164274
- Wed Feb 07, 2024 3:03 pm
- Forum: VTSTTools
- Topic: Force is not going below 0.1 eV/Å in my NEB calculation
- Replies: 6
- Views: 164274
Re: Force is not going below 0.1 eV/Å in my NEB calculation
graeme wrote:
> It's converging - you just have a small timestep of 0.03. You can up to a
> value of 0.1 and continue the calculation.
Though I tried timestep 0.1 and the force started to destabilize. But yes I will try again. Another question is, should I rather try a dimer calculation, when the ...
> It's converging - you just have a small timestep of 0.03. You can up to a
> value of 0.1 and continue the calculation.
Though I tried timestep 0.1 and the force started to destabilize. But yes I will try again. Another question is, should I rather try a dimer calculation, when the ...
- Wed Feb 07, 2024 10:16 am
- Forum: VTSTTools
- Topic: Force is not going below 0.1 eV/Å in my NEB calculation
- Replies: 6
- Views: 164274
Re: Force is not going below 0.1 eV/Å in my NEB calculation
graeme wrote:
> I don't see any OUTCARs - I need them to see what is going on.
Thank you for your response, I have attached the folder with OUTCARs, please have a look.
Thank you for your time.
> I don't see any OUTCARs - I need them to see what is going on.
Thank you for your response, I have attached the folder with OUTCARs, please have a look.
Thank you for your time.
- Tue Feb 06, 2024 10:49 am
- Forum: VTSTTools
- Topic: Force is not going below 0.1 eV/Å in my NEB calculation
- Replies: 6
- Views: 164274
Force is not going below 0.1 eV/Å in my NEB calculation
Dear All
I am doing an NEB calculation for N-O dissociation barrier on a metal surface. First, I used IBRION = 3, IOPT=3, POTIM = 0 and TIMESTEP = 0.03, and force converging until 0.1 eV/Å and not going down. Then I increased the TIMESTEP to 0.1 and restarted the calculation but the force is not ...
I am doing an NEB calculation for N-O dissociation barrier on a metal surface. First, I used IBRION = 3, IOPT=3, POTIM = 0 and TIMESTEP = 0.03, and force converging until 0.1 eV/Å and not going down. Then I increased the TIMESTEP to 0.1 and restarted the calculation but the force is not ...
- Wed Oct 12, 2022 10:10 am
- Forum: VTSTTools
- Topic: Problem compiling instanton.F
- Replies: 12
- Views: 225404
Re: Problem compiling instanton.F
thank you for the reply, yes the VTST tool was not compiled correctly and the change in main.F was giving an error. So what I did was compiled again by changing the main.F file, but this time I run the 'make veryclean' command before compilation and the compilation was completed smoothly.
- Mon Oct 10, 2022 7:06 am
- Forum: VTSTTools
- Topic: Problem compiling instanton.F
- Replies: 12
- Views: 225404
Re: Problem compiling instanton.F
One more thing, I could not do this change as it give me an error in the compilation. so I built the VTST without this modification.
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
LATT_CUR%A,LATT_CUR%B,IO%IU6)
with
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
TSIF,LATT_CUR%A ...
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
LATT_CUR%A,LATT_CUR%B,IO%IU6)
with
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
TSIF,LATT_CUR%A ...
- Mon Oct 10, 2022 6:44 am
- Forum: VTSTTools
- Topic: Problem compiling instanton.F
- Replies: 12
- Views: 225404
Re: Problem compiling instanton.F
Hi
I recently build the VTST with VASP 6.3.0, and try an NEB calculation with IOPT = 1, IBRION = 3 and POTIM = 0. But it is not prompting the VTST optimizer IOPT=1 , rather it just uses the vasp inbuilt IBRION =3 with no update in the ionic step as POTIM =0. So how can i confirm that VTSTtool was ...
I recently build the VTST with VASP 6.3.0, and try an NEB calculation with IOPT = 1, IBRION = 3 and POTIM = 0. But it is not prompting the VTST optimizer IOPT=1 , rather it just uses the vasp inbuilt IBRION =3 with no update in the ionic step as POTIM =0. So how can i confirm that VTSTtool was ...