CP2K Open Source Molecular Dynamics

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exercises:2014_ethz_mmm:nudged_elastic_band

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exercise:2014_ethz_mmm:nudged_elastic_band [2014/10/15 13:38] – oschuettexercise:2014_ethz_mmm:nudged_elastic_band [2014/10/15 13:38] – oschuett
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 For the NEB calcualtions, CP2k produces a few output files. The most important are: For the NEB calcualtions, CP2k produces a few output files. The most important are:
  
-  * neb1.out : standard CP2K output file. It tells you whether that the calculation is completed.\\ (See:[[exercise:single_point_calculation|Computation of the Lennard Jones curve for two Ar atoms]].Part I, Step 3)+  * neb1.out : standard CP2K output file. It tells you whether that the calculation is completed.\\ (See:[[single_point_calculation|Computation of the Lennard Jones curve for two Ar atoms]].Part I, Step 3)
   * neb1-pos-Replica_nr_XXX-1.xyz : those are the replica optimization trajectories. You get a trajectory for each replica.    * neb1-pos-Replica_nr_XXX-1.xyz : those are the replica optimization trajectories. You get a trajectory for each replica. 
   * neb1-BANDXXX.out : geometry optimization output for each replica.   * neb1-BANDXXX.out : geometry optimization output for each replica.
exercises/2014_ethz_mmm/nudged_elastic_band.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1