the difference of energy in nebss.dat and nebefs.pl

Vasp transition state theory tools

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dxcharlary
Posts: 1
Joined: Sat Oct 08, 2011 2:05 pm

the difference of energy in nebss.dat and nebefs.pl

Post by dxcharlary »

when I use ssneb, the energy in nebss.dat and nebefs.pl's output is different. which of them is enthalpy or the fact energy barrier?
dano
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Joined: Sat Nov 05, 2005 12:04 am
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Re: the difference of energy in nebss.dat and nebefs.pl

Post by dano »

In the nebefs.pl script the last column is the energy relative to the first image this will get written to nebefs.dat when running nebresults.pl
... print " Image Force Stress Volume Magnet Rel Energy \n";

In the nebss.dat file the information printed is a normalized version of the path:

... Image, Distance/Sqrt(N), (Energy-E0)/N, force/sqrt(N), Directory number

Normalizing the path in this way gives consistent paths and barriers for the same saddle point modeled with a larger unit cell
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