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--- exercises:2016_ethz_mmm:geometry_optimization [2016/02/03 09:54] – external edit 127.0.0.1
+++ exercises:2016_ethz_mmm:geometry_optimization [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
 ====== 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 ===
@@ Line 20: / Line 20: @@
         &NONBONDED
           &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
         &END LENNARD-JONES
       &END NONBONDED
       &CHARGE
-        ATOM Xe
+        ATOM Kr
         CHARGE 0.0
       &END CHARGE
@@ Line 45: / Line 45: @@
    &COORD
     UNIT angstrom
-    Xe  0 0 0
+    Kr  0 0 0
-    Xe  3 0 0
+    Kr  3 0 0
    &END COORD
   &END SUBSYS
@@ Line 74: / Line 74: @@
 === 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:
 <code>