What does it mean "A" in the Reaction Coordinate axis.

Vasp transition state theory tools

Moderator: moderators

Post Reply
Sam
Posts: 7
Joined: Thu Feb 02, 2023 3:58 pm

What does it mean "A" in the Reaction Coordinate axis.

Post by Sam »

Hello Friends,
After calculation by CINEB, we can obtain the reaction path plot (Energy vs Reaction Coordinate). My question is regarding the Reaction Coordinate [A] axis. It mentions in the brackets "A", this means the unit of the Reaction Coordinates axis or what else? If the A is unit, A should be Å. So could you please explain me what does it mean "A" and the unit of the Reaction Coordinate axis.
Thank you.
graeme
Site Admin
Posts: 2276
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: What does it mean "A" in the Reaction Coordinate axis.

Post by graeme »

Angstrom.
Sam
Posts: 7
Joined: Thu Feb 02, 2023 3:58 pm

Re: What does it mean "A" in the Reaction Coordinate axis.

Post by Sam »

Thank you so much, Prof. Graeme.
graeme
Site Admin
Posts: 2276
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: What does it mean "A" in the Reaction Coordinate axis.

Post by graeme »

You can change it on line 3 of nebplot.gnu , in the vtstscripts , if you want.

set grid
set pointsize 2
set xlabel "Reaction Coordinate [A]"
set ylabel "Energy [eV]"
set nokey
set terminal postscript eps color
set output "mep.eps"
plot "spline.dat" u 2:3 w l lt 1 lw 2.4 , \
"neb.dat" u 2:3 w p lt 3 lw 3.0 pt 7 ps 1.3
Post Reply