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 |
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| − | points.path.xyz -- |
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| − | points.final -- |
+ | points.final.<n> --- ???? |
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| − | points -- |
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| + | neb.out --- NEB coordinates will be saved to binary file every 100 iterations |
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| − | neb. |
+ | 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 |
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| ⚫ | |||
| − | path.xxx.xyz coordinates for path printed where xxx = the TS number |
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| + | min.data.info.<n> --- coordinate input files for input minima created by OPTIM for PATHSAMPLE |
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| + | path.info.data.<n> --- min.ts.min triple with frequencies, and structures created by OPTIM for PATHSAMPLE |
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| − | min.data.<n> -- |
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| − | |||
| − | path.info.<n> -- |
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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