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Reaction coordinate
Posted: Wed Feb 03, 2010 11:07 pm
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?
Re: Reaction coordinate
Posted: Wed Feb 03, 2010 11:12 pm
by graeme
Yes, where the distance is the sum of the collective motion of all of the atoms.
Re: Reaction coordinate
Posted: Thu Feb 04, 2010 3:02 am
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
Re: Reaction coordinate
Posted: Thu Feb 04, 2010 3:56 am
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.