Difference between revisions of "OPTIM output files"
import>Mp466 |
import>Mp466 |
||
| (5 intermediate revisions by 2 users not shown) | |||
| Line 9: | Line 9: | ||
AvDevofI --- ???? |
AvDevofI --- ???? |
||
| − | points.min/points.ts --- direct access files for PATHSAMPLE |
+ | points.min/points.ts --- direct access files for coordinates to PATHSAMPLE |
| − | points.final |
+ | points.final --- final XYZ coordinates for an OPTIM minimisation |
neb.EofS --- Energy profile of NEB images |
neb.EofS --- Energy profile of NEB images |
||
| Line 22: | Line 22: | ||
geometry.xyz --- |
geometry.xyz --- |
||
| + | |||
| + | midpoint.xyz --- |
||
| + | |||
| + | bhpoint.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 |
+ | path.info.data.<n> --- min.ts.min triple with the full sets of eigenvalues (=frequencies-squared) of the mass-weighted Hessians, and structures. Created by OPTIM for PATHSAMPLE |
| + | |||
| + | BHscratch --- ???? |
||
Latest revision as of 13:03, 6 July 2009
EofS --- the energy as a function of the path length
EofI --- ????
RmsofI --- ????
SofI --- ????
AvDevofI --- ????
points.min/points.ts --- direct access files for coordinates to PATHSAMPLE
points.final --- final XYZ coordinates for an OPTIM minimisation
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 ---
midpoint.xyz ---
bhpoint.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 the full sets of eigenvalues (=frequencies-squared) of the mass-weighted Hessians, and structures. Created by OPTIM for PATHSAMPLE
BHscratch --- ????