exercises:2014_ethz_mmm:nudged_elastic_band
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exercise:2014_ethz_mmm:nudged_elastic_band [2014/10/15 12:42] – exercise:nudged_elastic_band renamed to exercise:2014_ethz_mmm:nudged_elastic_band oschuett | exercise:2014_ethz_mmm:nudged_elastic_band [2014/10/15 13:38] – oschuett | ||
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^ Path 1 ^ Path 2 ^ | ^ Path 1 ^ Path 2 ^ | ||
| Direct exchange with the central atom | Coordinated rotation of three atoms | | | Direct exchange with the central atom | Coordinated rotation of three atoms | | ||
- | | {{:exercise:neb_path1.gif|}} | + | | {{neb_path1.gif|}} |
Line 129: | Line 129: | ||
For the NEB calcualtions, | For the NEB calcualtions, | ||
- | * 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: |
* 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