UT theoretical chemistry code forum

Hey Graeme,

none of the atoms are frozen. And atom 9 is the only atom of 270 atoms with such high forces. Do you know, where I can read how the Force projection is done exactly? Is that the projection perpendicular to the path for the real force respectively parrallel to the path for the spring ...

Thank you again and sorry if I get a bit on your nerves, but I am a bit confused now.

Below, i have copied the TOTAL FORCES on the first 10 atoms of my supercell (Image 4) after the last relaxation. So these are the forces, when the NEB stopped and the required accuracy of 0,01 eV/A is reached ...

Hello Graeme,

again, thank you very much for your reply.

So if I understand it correctly, the TOTAL-FORCE table only shows the true forces and somewhere in the OUTCAR is the Spring Force on the diffusing atom and the addition of these two ist what nebefs.pl gives me respectively what needs to be ...

Hello everybody,

Ive just started working with Vasp, so I always have a lot of questions.

I would like to know, if the EDIFFG -Tag also effects the Image-atom, respectively in my case, the diffusing atom in a NEB-calculation.

My EDIFFG-Tag is set on -0,01 eV/A and my NEB-calculation reached the ...

Hello Graeme,

thank you very much for your reply.

I will try to open it with Vesta then. There might also have been a problem, because I only had a POSCAR-file in my initial and final state directory 00 and 07 (6 Images). But I reckon I can just copy the POSCAR-file and rename it CONTCAR, so that ...

Hello everybody,

sorry but i have just started working with VASP, vtst-tools and Linux(-Terminal).

I did some NEB-calculations and found this interesting "nebmovie.pl" script. But what exactly does it do? I created a movie-file and opened it with "jmol", cause somebody mentioned this program in a ...