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exercises:2016_ethz_mmm:geometry_optimization

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exercises:2016_ethz_mmm:geometry_optimization [2016/02/03 09:54]
127.0.0.1 external edit
exercises:2016_ethz_mmm:geometry_optimization [2016/02/25 12:06] (current)
sclelia
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 ====== Geometry Optimization ====== ====== Geometry Optimization ======
  
-In this exercise you will run a geometry optimization calculation,​ for two Xe atoms placed at distance $r=3.00Å$.+In this exercise you will run a geometry optimization calculation,​ for two Kr atoms placed at distance $r=3.00Å$.
  
 === 1. Step === === 1. Step ===
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         &​NONBONDED         &​NONBONDED
           &​LENNARD-JONES           &​LENNARD-JONES
-          atoms Xe Xe  +          atoms Kr Kr 
-          EPSILON ​   [K_e] 232 +          EPSILON ​   [K_e] 164.56 
-          SIGMA [angstrom] ​  3.98+          SIGMA [angstrom] ​  3.601
           RCUT  [angstrom] ​ 25.0           RCUT  [angstrom] ​ 25.0
         &END LENNARD-JONES         &END LENNARD-JONES
       &END NONBONDED       &END NONBONDED
       &CHARGE       &CHARGE
-        ATOM Xe+        ATOM Kr
         CHARGE 0.0         CHARGE 0.0
       &END CHARGE       &END CHARGE
Line 45: Line 45:
    &​COORD    &​COORD
     UNIT angstrom     UNIT angstrom
-    ​Xe  0 0 0 +    ​Kr  0 0 0 
-    ​Xe  3 0 0+    ​Kr  3 0 0
    &​END COORD    &​END COORD
   &END SUBSYS   &END SUBSYS
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 === 5. Step: Checking the energy === === 5. Step: Checking the energy ===
-In the geopt.out file you have a list of energies, one for each geometry optimization step that was performed. The overall energy should decrease, ​untill ​the minimum.+In the geopt.out file you have a list of energies, one for each geometry optimization step that was performed. The overall energy should decrease, ​until the minimum.
 To check it, you can simply search the geopt.out file with the ''​grep''​ command: To check it, you can simply search the geopt.out file with the ''​grep''​ command:
 <​code>​ <​code>​
exercises/2016_ethz_mmm/geometry_optimization.txt · Last modified: 2016/02/25 12:06 by sclelia