CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2015_ethz_mmm:geometry_optimization

Differences

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

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
exercises:2015_ethz_mmm:geometry_optimization [2015/02/12 13:30] – [Questions] oschuettexercises:2015_ethz_mmm:geometry_optimization [2020/08/21 10:15] (current) – external edit 127.0.0.1
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.
Line 82: Line 82:
  
 === 6. Step === === 6. Step ===
-Run the input for different satrting distances, and check whether the simulation always find the minimal energy configuration. +Run the input for different starting distances, and check whether the simulation always find the minimal energy configuration. 
  
 ===== Questions ===== ===== Questions =====
exercises/2015_ethz_mmm/geometry_optimization.1423747808.txt.gz · Last modified: 2020/08/21 10:14 (external edit)