Reaction coordinate

Vasp transition state theory tools

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pgopal
Posts: 27
Joined: Tue Dec 15, 2009 7:45 pm

Reaction coordinate

Post by pgopal »

Hello,
I have a question about the x-axis plotted in mep.eps. Is that the distance between the images in Angstroms units?
graeme
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Re: Reaction coordinate

Post by graeme »

Yes, where the distance is the sum of the collective motion of all of the atoms.
pgopal
Posts: 27
Joined: Tue Dec 15, 2009 7:45 pm

Re: Reaction coordinate

Post by pgopal »

Hello,
In one of my calculations, the output neb.dat looks like this. Is this wrong? the distance between the first and the last position is more than the original nearest neighbor distance. The MEP looks fine..The neb.dat and the nebef.dat is given below.
neb.dat
0 0.000000 0.000000 0.004874 0
1 1.453996 1.539490 -0.274926 1
2 2.927573 3.423504 -0.000002 2
3 4.395979 1.541524 0.274014 3
4 5.847099 -0.000224 0.005602 4
nebef.dat
0 0.00305100 -591.29331700 0.00000000
1 0.00399500 -589.75382700 1.53949000
2 0.00226700 -587.86981300 3.42350400
3 0.00463200 -589.75179300 1.54152400
4 0.00458300 -591.29354100 -0.00022400


Regards,
PG
graeme
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Re: Reaction coordinate

Post by graeme »

The distance is cumulative along the path. If you started with a linear path and now have a converged curved path, the distance between the initial and final states will be longer.
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