NEB

go back to Main Page, Computational Resources, Chemistry & More, Group Pages

• How make easily a NEB:

It is necessary have the Initial State (IS) and the Final State (FS), and the vtstscripts from Austin group (http://theory.cm.utexas.edu/vtsttools/scripts/):

Initially, copy the CONTCAR of IS and FS to the NEB's directory:

          #> cp ../dir_initial_position/CONTCAR POS1
          #> cp ../dir_final_position/CONTCAR POS2

To use the vtstscripts is necessary introduce the atom type in the first line of the POS1 and POS2. If use the version 5 of vasp it is necessay eliminate the line of atom type (normally, line 6).

Use the nebmake.pl to interpolate the images necessary for the NEB.

          #> nebmake.pl POS1 POS2 #IMAGES

Use the nebmovie.pl to see the evolution (interpolated images) done with nebmake.pl.

          #> nebmovie.pl
          #> molden movie.xyz