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.path.xyz |
+ | points.path.xyz -- |
| − | points.final |
+ | points.final -- |
| − | points |
+ | points -- |
| − | neb.EofS Energy profile |
+ | neb.EofS -- Energy profile of NEB images |
| − | neb.out NEB coordinates will be saved to binary file every 100 iterations |
+ | 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 |
+ | 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 |
path.xxx.xyz coordinates for path printed where xxx = the TS number |
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geometry.xyz |
geometry.xyz |
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| − | min.data.<n> |
+ | min.data.<n> -- |
| − | path.info.<n> |
+ | path.info.<n> -- |
Revision as of 15:28, 7 July 2008
EofS --the energy as a function of the path length
EofI --
RmsofI --
SofI --
AvDevofI --
points.path.xyz --
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> --
path.info.<n> --