UT theoretical chemistry code forum

Hi all, I am running NEB computations, but the computations are not converging; I have visualized the CONTCAR files located in the 01, 02, and 03 directories of my 4-image calculation and I found that the adsorbed species instead of remaning on top of the surface have moved into the metallic slab. T...

Dear all, Perhaps, I did not explain well myself. I understand that as long as the NEB convergence is achieved, it does not matter if one uses IBRION=2 or IBRION=3. But my question is, can one optimize the initial and final configurations of an NEB-calculation using IBRION=2; and then run a proper N...

Dear all, In some VASP online examples (www.nsc.liu.se/lcsc2005/vasp/handson_excercises_4.ps), people have used the INCAR tag "IBRION=2" for their NEB computations. From this forum it is clear that one should IBRION=3 to reach convergence in the NEB computations. Question. For the initial ...

Dear all, I was wondering if there is a *.tar.gz file containing INCAR, POSCAR, POTCAR, and KPOINTS of a system for which the activation-energy barrier and total-energies of their respective images have been calculated previously. I want to check if my compilation of the VTSTools is accurate enough ...