OPTIM output files - Revision history

import>Mp466 at 13:03, 6 July 2009

2009-07-06T13:03:51Z

← Older revision		Revision as of 13:03, 6 July 2009
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	midpoint.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

import>Mp466 at 11:13, 6 July 2009

2009-07-06T11:13:43Z

← Older revision		Revision as of 11:13, 6 July 2009
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	geometry.xyz ---		geometry.xyz ---

			midpoint.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

import>Mp466 at 11:02, 6 July 2009

2009-07-06T11:02:19Z

← Older revision		Revision as of 11:02, 6 July 2009
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	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		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 --- ????

import>Mp466 at 12:51, 8 June 2009

2009-06-08T12:51:46Z

← Older revision		Revision as of 12:51, 8 June 2009
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	points.min/points.ts --- direct access files for coordinates to PATHSAMPLE		points.min/points.ts --- direct access files for coordinates to PATHSAMPLE

	points.final~~.<n>~~ --- ~~????~~		points.final --- final XYZ coordinates for an OPTIM minimisation

	neb.EofS --- Energy profile of NEB images		neb.EofS --- Energy profile of NEB images

import>Mp466 at 23:10, 17 November 2008

2008-11-17T23:10:14Z

← Older revision		Revision as of 23:10, 17 November 2008
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	AvDevofI --- ????		AvDevofI --- ????

	points.min/points.ts --- direct access files for PATHSAMPLE		points.min/points.ts --- direct access files for coordinates to PATHSAMPLE

	points.final.<n> --- ????		points.final.<n> --- ????

import>Jmc49 at 10:48, 27 August 2008

2008-08-27T10:48:06Z

← Older revision		Revision as of 10:48, 27 August 2008
Line 25:		Line 25:
	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 the full sets of eigenvalues (=frequencies-squared) of the mass-weighted Hessians, and structures. Created by OPTIM for PATHSAMPLE

import>Mp466 at 21:32, 1 August 2008

2008-08-01T21:32:24Z

New page

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