OPTIM output files (some of the them at least)
Revision as of 15:26, 7 July 2008 by import>Mp466
EofS the energy as a function of the path length
EofI
RmsofI
SofI
AvDevofI
points.path.xyz
points.final
points
neb.EofS Energy profile will be saved
neb.out NEB coordinates will be saved to binary file every 100 iterations
neb.xyz NEB coordinates will be saved to xyz file every 100 iterations
path.xxx.xyz coordinates for path printed where xxx = the TS number
geometry.xyz
min.data.<n>
path.info.<n>