CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2016_uzh_cmest:electronic_structure_dft

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revisionBoth sides next revision
exercises:2016_uzh_cmest:electronic_structure_dft [2016/10/06 14:02] – tmuellerexercises:2016_uzh_cmest:electronic_structure_dft [2016/10/06 14:06] – [1. Step: Changing the method in the configuration file] tmueller
Line 4: Line 4:
  
  
-===== 1. Step: Changing the method in the configuration file =====+===== 1. Step: Running a DFT calculation =====
  
 Create a new directory for this exercise and create an input input file using the following content: Create a new directory for this exercise and create an input input file using the following content:
Line 111: Line 111:
 </code> </code>
  
 +Now return to the previous (exercise) directory (''$ cd -'') and run the simulation.
 +Compare the energy calculated using DFT-LDA (''$ grep 'ENERGY|' ethene_LDA.out'') to the one calculated in the last exercise using Hartree-Fock. What do you observe? What does that mean?
exercises/2016_uzh_cmest/electronic_structure_dft.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1