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events:2018_summer_school:converging_cutoff [2018/05/31 12:55]
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
Line 214: Line 214:
  
 <​note>​**TASKS** <​note>​**TASKS**
-  - compare to the previous calculation,​ but using a smoothing section in the XC section. + 
-  ​- ​<​code>​+compare to the previous calculation,​ but using a smoothing section in the XC section. 
 + 
 +<​code>​
     &XC     &XC
       &​XC_FUNCTIONAL PBE       &​XC_FUNCTIONAL PBE
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     &END XC     &END XC
 </​code>​ </​code>​
-  ​compare the convergence of LDA and BLYP to PBE.+  ​ 
 +compare the convergence of LDA and BLYP to PBE. 
 <​code>​ <​code>​
 &​XC_FUNCTIONAL PADE # or BLYP &​XC_FUNCTIONAL PADE # or BLYP
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 <note tip> <note tip>
 Also change the psuedo potential to the appropriate functional. Also change the psuedo potential to the appropriate functional.
 +<​code>​
 +    &KIND O
 +      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
 +      POTENTIAL GTH-PADE-q6
 +    &END KIND
 +</​code>​
 +PADE is a synonym for LDA.
 </​note>​ </​note>​
  
events/2018_summer_school/converging_cutoff.1527771349.txt.gz · Last modified: 2018/05/31 12:55 by mwatkins