UT theoretical chemistry code forum

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 ...

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 ...

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.

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 ...

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.

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,LATT ...

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 ...