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exercises:2016_uzh_cmest:electronic_structure_dft [2016/10/07 05:29] – [1. Step: Running a DFT calculation] tmuellerexercises:2016_uzh_cmest:electronic_structure_dft [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 $ cd $CP2K_DATA_DIR $ cd $CP2K_DATA_DIR
 $ less BASIS_SET $ less BASIS_SET
-$ less GTH_POTENTIALS+$ less POTENTIAL
 </code> </code>
  
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 </code> </code>
  
-Now return to the previous (exercise) directory (''$ cd -'') and run the simulation.+Now return to the previous (exercise) directory (''$ cd -'' brings you back to the previous directory) 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? 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.1475818173.txt.gz · Last modified: 2020/08/21 10:15 (external edit)