Search found 7 matches

by riyazpu
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

Re: Force is not going below 0.1 eV/Å in my NEB calculation

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 ...
by riyazpu
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 ...
by riyazpu
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.
by riyazpu
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 ...
by riyazpu
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.
by riyazpu
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 ...
by riyazpu
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 ...