CP2K Open Source Molecular Dynamics

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exercises:2015_ethz_mmm:geometry_optimization [2015/02/13 13:01] – [Geometry Optimization] oschuettexercises:2015_ethz_mmm:geometry_optimization [2015/02/18 14:46] – typo vondele
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 === 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 · Last modified: 2020/08/21 10:15 by 127.0.0.1