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events:2018_summer_school:converging_cutoff [2018/05/31 13:08]
mwatkins [Analysis]
events:2018_summer_school:converging_cutoff [2018/06/11 09:54] (current)
ibethune ↷ Page moved from exercises:2018_uol_school:converging_cutoff to events:2018_summer_school:converging_cutoff
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 This exercise is similar to the previous one, but uses a setup and system more typical of CP2K usage. We will use a system of 32 H<​sub>​2</​sub>​O water molecules within a periodic box. Here is the input template: This exercise is similar to the previous one, but uses a setup and system more typical of CP2K usage. We will use a system of 32 H<​sub>​2</​sub>​O water molecules within a periodic box. Here is the input template:
  
-<​code>​+<​code ​cp2k input_template.inp>
 &GLOBAL &GLOBAL
   PRINT_LEVEL MEDIUM   PRINT_LEVEL MEDIUM
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 Compared to the Si example, this is a larger system, we are using the OT optimizer in a good setup for a small to medium insulating system: Compared to the Si example, this is a larger system, we are using the OT optimizer in a good setup for a small to medium insulating system:
  
-<​code>​+<​code ​cp2k>
     &SCF     &SCF
       SCF_GUESS RESTART       SCF_GUESS RESTART
Line 109: Line 109:
 and we are also saving the forces on the atoms and we are also saving the forces on the atoms
  
-<​code>​+<​code ​cp2k>
   &PRINT   &PRINT
     &FORCES     &FORCES
events/2018_summer_school/converging_cutoff.1527772110.txt.gz · Last modified: 2018/05/31 13:08 by mwatkins