the difference of energy in nebss.dat and nebefs.pl
Posted: Mon Oct 10, 2011 2:11 pm
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?
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