User Tools

Site Tools


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
Last revisionBoth sides next revision
exercises:2015_ethz_mmm:geometry_optimization [2015/02/12 13:30] – [Questions] oschuettexercises:2015_ethz_mmm:geometry_optimization [2015/02/18 14:46] – typo vondele
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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1