Difference between revisions of "OPTIM output files (some of the them at least)"
Jump to navigation
Jump to search
import>Mp466 |
import>Mp466 |
||
Line 27: | Line 27: | ||
geometry.xyz |
geometry.xyz |
||
− | min.data.<n> -- |
+ | min.data.<n> -- for PATHSAMPLE |
− | path.info.<n> -- |
+ | path.info.<n> -- for PATHSAMPLE |
Revision as of 15:30, 7 July 2008
EofS --the energy as a function of the path length
EofI --
RmsofI --
SofI --
AvDevofI --
points.path.xyz --
points.min/points.ts -- direct access files for PATHSAMPLE
points.final --
points --
neb.EofS -- Energy profile of NEB images
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> -- for PATHSAMPLE
path.info.<n> -- for PATHSAMPLE