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exercises_2015_ethz_mmm_geometry_optimization [2015/02/06 13:47] – created scleliaexercises:2015_ethz_mmm:geometry_optimization [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 ====== Geometry Optimization ====== ====== Geometry Optimization ======
  
-In this exercise you will run a geometry optimization calculation, for two Ar atoms placed at distance $r=2.00Å$.+In this exercise you will run a geometry optimization calculation, for two Xe atoms placed at distance $r=3.00Å$.
  
 === 1. Step === === 1. Step ===
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         &NONBONDED         &NONBONDED
           &LENNARD-JONES           &LENNARD-JONES
-          atoms Ar Ar +          atoms Xe Xe  
-          EPSILON    [K_e] 119.8 +          EPSILON    [K_e] 232 
-          SIGMA [angstrom]   3.401+          SIGMA [angstrom]   3.98
           RCUT  [angstrom]  25.0           RCUT  [angstrom]  25.0
         &END LENNARD-JONES         &END LENNARD-JONES
       &END NONBONDED       &END NONBONDED
       &CHARGE       &CHARGE
-        ATOM Ar+        ATOM Xe
         CHARGE 0.0         CHARGE 0.0
       &END CHARGE       &END CHARGE
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    &COORD    &COORD
     UNIT angstrom     UNIT angstrom
-    Ar  0 0 0 +    Xe  0 0 0 
-    Ar  2 0 0+    Xe  3 0 0
    &END COORD    &END COORD
   &END SUBSYS   &END SUBSYS
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 === 3. Step === === 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.   * geopt.out: standard CP2K output file. It tells you whether that the calculation is completed and what is the energy of the final configuration.
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 === 6. Step === === 6. Step ===
-Run the input for different satrting distances, and check whether the simulation always find the minimal energy configuration. To run multiple simulations, you might have a look at [[single_point_calculation|Computation of the Lennard Jones curve for two Ar atoms]], Part II.+Run the input for different starting distances, and check whether the simulation always find the minimal energy configuration.  
 + 
 +===== 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 energy configuration.
  
exercises/2015_ethz_mmm/geometry_optimization.1423230451.txt.gz · Last modified: 2020/08/21 10:14 (external edit)