exercises:2014_ethz_mmm:nudged_elastic_band
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Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
exercise:nudged_elastic_band [2014/02/21 11:32] – 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 144: | Line 144: | ||
Here is a short script to create an energy profile as a function of the replica number. | Here is a short script to create an energy profile as a function of the replica number. | ||
< | < | ||
- | $ for a in 1 2 3 4 5 6 7 8 9 10 ; do grep ENERGY | + | $ for a in 1 2 3 4 5 6 7 8 9 10 ; do grep ENERGY |
+ | </ | ||
+ | |||
+ | The energy profile will be stored in the file '' | ||
+ | |||
+ | < | ||
+ | $ echo "plot ' | ||
</ | </ | ||
- | The energy profile will be printed on screen. Any plotting program should be able to handle it. | ||
===== Path 2: Coordinated rotation ===== | ===== Path 2: Coordinated rotation ===== |
exercises/2014_ethz_mmm/nudged_elastic_band.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1