exercises:2014_ethz_mmm:nudged_elastic_band
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision | ||
| exercise:nudged_elastic_band [2014/02/21 11:41] – [Path 1: direct exchange] 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. | ||
| Line 150: | Line 150: | ||
| < | < | ||
| - | $ echo "plot 'energy_profile' w l; pause mouse" | gnuplot | + | $ echo "plot 'neb1_profile' w l; pause mouse" | gnuplot |
| </ | </ | ||
exercises/2014_ethz_mmm/nudged_elastic_band.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1