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events:2018_summer_school:converging_cutoff [2018/05/31 13:06]
mwatkins [Analysis]
events:2018_summer_school:converging_cutoff [2018/05/31 14:44]
mwatkins [Input files]
Line 7: Line 7:
 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
Line 91: Line 91:
 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.+ 
 +compare to the previous calculation, but using a smoothing section in the XC section. 
 <code> <code>
     &XC     &XC
Line 225: Line 227:
     &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
Line 234: Line 238:
 <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.txt · Last modified: 2020/08/21 10:15 (external edit)