User Tools

Site Tools


exercises:2017_ethz_mmm:reaction_energy_2017

Differences

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

Link to this comparison view

Both sides previous revision Previous revision
exercises:2017_ethz_mmm:reaction_energy_2017 [2017/04/28 14:42]
dpasserone
exercises:2017_ethz_mmm:reaction_energy_2017 [2017/04/28 14:49] (current)
dpasserone
Line 126: Line 126:
  
 === BONUS TRACK === === BONUS TRACK ===
 +
 +<note tip>We may be interested in the visualisation of the electronic density. Copy the ''​ethanol.inp''​ into ''​ethanol_dens.inp''​.</​note>​
 +
 +Add the following sections:
 +**under &DFT**
 +<code cp2k>
 +       &​PRINT ​
 +          &​E_DENSITY_CUBE
 +          &END
 +       &​END ​     ​
 +       &​SCF
 +          SCF_GUESS RESTART
 +       &​END
 +</​code>​
 +This tells to read the old wavefunction and to print the cubefile of the density.
 +
 +At the end of the input file:
 +<code cp2k>
 +&​EXT_RESTART
 +     ​RESTART_FILE_NAME ./​c2h6o-1.restart
 +&END
 +</​code>​
 +
 +Then, change ''​RUN_TYPE GEO_OPT''​ to ''​RUN_TYPE ENERGY''​ to only run a single point calculation. It will generate a cubefile with the density which you may visualize with VMD.
  
exercises/2017_ethz_mmm/reaction_energy_2017.txt ยท Last modified: 2017/04/28 14:49 by dpasserone