exercises:2015_ethz_mmm:geometry_optimization
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exercises_2015_ethz_mmm_geometry_optimization [2015/02/06 13:53] – sclelia | exercises:2015_ethz_mmm:geometry_optimization [2015/02/18 14:46] – typo vondele | ||
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=== 3. Step === | === 3. Step === | ||
- | For the GEO_OPT | + | For the GEO_OPT |
* 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. | ||
Line 82: | Line 82: | ||
=== 6. Step === | === 6. Step === | ||
- | Run the input for different | + | Run the input for different |
+ | |||
+ | ===== Questions ===== | ||
+ | * After running geometry optimization (on one set of parameters, starting from different distances), do you always find the minimum energy distance? | ||
+ | * If not, report the distances at which the geometry optimization does not bring the system in the minimum | ||
exercises/2015_ethz_mmm/geometry_optimization.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1