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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geometry.xyz |
geometry.xyz |
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| − | min.data.<n> - |
+ | min.data.info.<n> - coordinate input files for input minima created by OPTIM for PATHSAMPLE |
| − | path.info.<n> - |
+ | path.info.data.<n> - min.ts.min triple with frequencies, and structures created by OPTIM for PATHSAMPLE |
Revision as of 22:10, 1 August 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 --
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