https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php?action=history&feed=atom&title=OPTIM_output_files
OPTIM output files - Revision history
2026-05-23T19:52:36Z
Revision history for this page on the wiki
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https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php?title=OPTIM_output_files&diff=155&oldid=prev
import>Jmc49 at 12:43, 4 February 2014
2014-02-04T12:43:42Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 12:43, 4 February 2014</td>
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<td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><a name="movedpara_0_0_rhs"></a>points.final --- final XYZ coordinates for <ins style="font-weight: bold; text-decoration: none;">the</ins> <ins style="font-weight: bold; text-decoration: none;">stationary</ins> <ins style="font-weight: bold; text-decoration: none;">point in a single-ended search.</ins></div></td>
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<td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><a name="movedpara_2_1_rhs"></a>path.info --- <ins style="font-weight: bold; text-decoration: none;">contains min1--</ins>ts<ins style="font-weight: bold; text-decoration: none;">--min2 triples for each TS</ins>. <ins style="font-weight: bold; text-decoration: none;">Contains</ins> <ins style="font-weight: bold; text-decoration: none;">the energy, order of the point group,</ins> the full sets of eigenvalues (=frequencies-squared) of the mass-weighted <ins style="font-weight: bold; text-decoration: none;">Hessian</ins>, and <ins style="font-weight: bold; text-decoration: none;">the coordinates for each stationary point</ins>. Created by OPTIM for PATHSAMPLE<ins style="font-weight: bold; text-decoration: none;">.</ins></div></td>
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<td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>points.min/points.ts --- direct access files for coordinates <del style="font-weight: bold; text-decoration: none;">to</del> PATHSAMPLE</div></td>
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<td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>points.min/points.ts --- direct access files for coordinates<ins style="font-weight: bold; text-decoration: none;">,</ins> <ins style="font-weight: bold; text-decoration: none;">used in</ins> PATHSAMPLE</div></td>
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<td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><a name="movedpara_6_0_rhs"></a>min.data.info.<n> --- coordinate input files for input minima created by OPTIM for PATHSAMPLE</div></td>
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<td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><a name="movedpara_7_0_lhs"></a>points.final --- final XYZ coordinates for <del style="font-weight: bold; text-decoration: none;">an</del> <del style="font-weight: bold; text-decoration: none;">OPTIM</del> <del style="font-weight: bold; text-decoration: none;">minimisation</del></div></td>
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<td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><a name="movedpara_9_1_lhs"></a>min.data.info.<n> --- coordinate input files for input minima created by OPTIM for PATHSAMPLE</div></td>
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<td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><a name="movedpara_9_3_lhs"></a>path.info<del style="font-weight: bold; text-decoration: none;">.data.<n></del> --- <del style="font-weight: bold; text-decoration: none;">min.</del>ts.<del style="font-weight: bold; text-decoration: none;">min</del> <del style="font-weight: bold; text-decoration: none;">triple</del> <del style="font-weight: bold; text-decoration: none;">with</del> the full sets of eigenvalues (=frequencies-squared) of the mass-weighted <del style="font-weight: bold; text-decoration: none;">Hessians</del>, and <del style="font-weight: bold; text-decoration: none;">structures</del>. Created by OPTIM for PATHSAMPLE</div></td>
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import>Jmc49
https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php?title=OPTIM_output_files&diff=154&oldid=prev
import>Jmc49: New page: EofS --- the energy as a function of the path length EofI --- ???? RmsofI --- ???? SofI --- ???? AvDevofI --- ???? points.min/points.ts --- direct access files for coordinates to PAT...
2011-03-14T14:10:41Z
<p>New page: EofS --- the energy as a function of the path length EofI --- ???? RmsofI --- ???? SofI --- ???? AvDevofI --- ???? points.min/points.ts --- direct access files for coordinates to PAT...</p>
<p><b>New page</b></p><div>EofS --- the energy as a function of the path length <br />
<br />
EofI --- ????<br />
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RmsofI --- ????<br />
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SofI --- ????<br />
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AvDevofI --- ????<br />
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points.min/points.ts --- direct access files for coordinates to PATHSAMPLE<br />
<br />
points.final --- final XYZ coordinates for an OPTIM minimisation<br />
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neb.EofS --- Energy profile of NEB images<br />
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neb.out --- NEB coordinates will be saved to binary file every 100 iterations<br />
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neb.xyz --- NEB coordinates will be saved to xyz file every 100 iterations<br />
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path.<n>.xyz --- coordinates for path printed where <n> = the TS number<br />
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geometry.xyz ---<br />
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midpoint.xyz ---<br />
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bhpoint.xyz ---<br />
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min.data.info.<n> --- coordinate input files for input minima created by OPTIM for PATHSAMPLE<br />
<br />
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<br />
<br />
BHscratch --- ????</div>
import>Jmc49