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--- exercises:2015_ethz_mmm:geometry_optimization [2015/02/12 13:27] – oschuett
+++ exercises:2015_ethz_mmm:geometry_optimization [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 57: / Line 57: @@
 === 3. Step ===
-For the GEO_OPT calcualtions, CP2k produces a few output files. The most important are:
+For the GEO_OPT calculations, CP2k produces a few output files. The most important are:
   * 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 ===
-Run the input for different satrting distances, and check whether the simulation always find the minimal energy configuration.
+Run the input for different starting distances, and check whether the simulation always find the minimal energy configuration.
 ===== Questions =====
-  * Sketch the reaction profile for the two paths presented, reporting shape and activation energy.
+  * After running geometry optimization (on one set of parameters, starting from different distances), do you always find the minimum energy distance?
-  * What are the major differences between the profiles? How do you think the result will change by adopting different number of replicas?
+  * If not, report the distances at which the geometry optimization does not bring the system in the minimum energy configuration.