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exercises:2016_uzh_cmest:electronic_structure_dft

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exercises:2016_uzh_cmest:electronic_structure_dft [2016/10/07 05:29]
tmueller [1. Step: Running a DFT calculation]
exercises:2016_uzh_cmest:electronic_structure_dft [2016/10/07 05:33] (current)
tmueller [1. Step: Running a DFT calculation]
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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.txt ยท Last modified: 2016/10/07 05:33 by tmueller