UT theoretical chemistry code forum

Dear Andri:

I sent my INCAR file to you!

Thanks for your kindness !

Dear all I performed some NEB calculations using VASP code. But, in some cases, I found the first image and last image( not endpoints) gave the incorrect energies comparing with the energies of endpoints. Then, I use the POSCAR in 01 directory to perform a energy calculation, but the correct energy ...

Did you edit your poscar file on windows machine?
If you did so, please check your poscar file format.

Thanks, Andri. Sure, I use your current code from that websit. When calculated the H decomposition of ethylene, I set up 3x3 cell for Pd(111) or Pd(100) surfaces. And four layers are involved. 3x3x1 k-points grids are generated by MP method. The USPP potential was chosen with 350 eV for energy cutof...

Dear all: I calculated the reaction path of dehydrogenation of ethylene on Pd surfaces with NEB method implemented in VASP. But I always find a smaller activation energy barrier comparing with the available calculation results(1.0 vs 1.5 eV). I firstly run with general NEB, and converged to one MEP....

Dear all:

When I calculate the dissociation reaction of chemical molecules on
metal surfaces, how to select the convergence flag for ionic relaxation?
Force or energy convergence, which is the preference?

thanks !