Trace:

exercises:2015_ethz_mmm:geometry_optimization

This shows you the differences between two versions of the page.

Both sides previous revision Previous revision | |||

exercises:2015_ethz_mmm:geometry_optimization [2015/02/13 13:01] oschuett [Geometry Optimization] |
exercises:2015_ethz_mmm:geometry_optimization [2015/02/18 14:46] (current) vondele typo |
||
---|---|---|---|

Line 57: | Line 57: | ||

=== 3. Step === | === 3. Step === | ||

- | For the GEO_OPT calcualtions, CP2k produces a few output files. The most important are: | + | For the GEO_OPT calculations, CP2k produces a few output files. The most important are: |

* geopt.out: standard CP2K output file. It tells you whether that the calculation is completed and what is the energy of the final configuration. | * geopt.out: standard CP2K output file. It tells you whether that the calculation is completed and what is the energy of the final configuration. |

exercises/2015_ethz_mmm/geometry_optimization.txt ยท Last modified: 2015/02/18 14:46 by vondele

Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-ShareAlike 4.0 International