Difference between revisions of "OPTIM output files (some of the them at least)"
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import>Mp466 |
import>Mp466 |
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| − | EofS --the energy as a function of the path length |
+ | EofS --- the energy as a function of the path length |
| − | EofI -- ???? |
+ | EofI --- ???? |
| − | RmsofI -- ???? |
+ | RmsofI --- ???? |
| − | SofI -- ???? |
+ | SofI --- ???? |
| − | AvDevofI -- ???? |
+ | AvDevofI --- ???? |
| − | points.min/points.ts -- direct access files for PATHSAMPLE |
+ | points.min/points.ts --- direct access files for PATHSAMPLE |
| − | points.final.<n> -- ???? |
+ | points.final.<n> --- ???? |
| − | neb.EofS -- Energy profile of NEB images |
+ | neb.EofS --- Energy profile of NEB images |
| − | neb.out |
+ | neb.out --- NEB coordinates will be saved to binary file every 100 iterations |
| − | neb.xyz |
+ | neb.xyz --- NEB coordinates will be saved to xyz file every 100 iterations |
| − | path.<n>.xyz coordinates for path printed where <n> = the TS number |
+ | path.<n>.xyz --- coordinates for path printed where <n> = the TS number |
| − | geometry.xyz |
+ | geometry.xyz --- |
| − | min.data.info.<n> - coordinate input files for input minima created by OPTIM for PATHSAMPLE |
+ | min.data.info.<n> --- coordinate input files for input minima created by OPTIM for PATHSAMPLE |
| − | path.info.data.<n> - min.ts.min triple with frequencies, and structures created by OPTIM for PATHSAMPLE |
+ | path.info.data.<n> --- min.ts.min triple with frequencies, and structures created by OPTIM for PATHSAMPLE |
Latest revision as of 22:21, 1 August 2008
EofS --- the energy as a function of the path length
EofI --- ????
RmsofI --- ????
SofI --- ????
AvDevofI --- ????
points.min/points.ts --- direct access files for PATHSAMPLE
points.final.<n> --- ????
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.<n>.xyz --- coordinates for path printed where <n> = the TS number
geometry.xyz ---
min.data.info.<n> --- coordinate input files for input minima created by OPTIM for PATHSAMPLE
path.info.data.<n> --- min.ts.min triple with frequencies, and structures created by OPTIM for PATHSAMPLE