# Open SourceMolecular Dynamics

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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] Both sides previous revision Previous revision 2016/10/07 05:33 tmueller [1. Step: Running a DFT calculation] 2016/10/07 05:29 tmueller [1. Step: Running a DFT calculation] 2016/10/06 14:06 tmueller [1. Step: Changing the method in the configuration file] 2016/10/06 14:02 tmueller 2016/10/06 08:23 tmueller created 2016/10/07 05:33 tmueller [1. Step: Running a DFT calculation] 2016/10/07 05:29 tmueller [1. Step: Running a DFT calculation] 2016/10/06 14:06 tmueller [1. Step: Changing the method in the configuration file] 2016/10/06 14:02 tmueller 2016/10/06 08:23 tmueller created Line 83: Line 83: $cd$CP2K_DATA_DIR $cd$CP2K_DATA_DIR $less BASIS_SET$ less BASIS_SET - $less GTH_POTENTIALS +$ less POTENTIAL ​ Line 111: Line 111: ​ - 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?