Learn CP2K

From Deskins Group Resources

Below are a series of exercises for learning CP2K. You need three files to run CP2K (download them below). Two files, starting with GTH, contain information on elements from the periodic table. Never edit these files. A third file is the input file that tells CP2K what to do. You can edit this file to run different types of jobs. To run CP2K, follow step four at Getting Started.


1. Calculate the heats of reactions for the following reactions. Compare your energies with values taken from the Computational Chemistry Database (Click Calculated Data on the left-hand menu, then choose D.1.a -Energies). Pay attention to units. CP2K uses units of hartree. Take the input file below and modify it for the different molecules. You can get starting coordinates from the Computational Chemistry Database (Click Geometries on the left-hand menu).

a. H2O + CO → H2 + CO2
b. NH3 + 1/2 H2 → NH4
c. CH4 + 2O2 → CO2 + 2H2O Note: You will need to run O2 as a triplet; add "MULTIPLICITY 3" after "&DFT" in the input file.

2. Determine the calculated bond lengths of CO, CH3,CH4. How do these compare with experimental values?

3. Calculate the vibrational frequencies of CO and CH4. How do these compare with experimental values? You'll need to edit your file so that you have the line "RUN_TYPE VIBRATIONAL_ANALYSIS" instead of "RUN_TYPE GEO_OPT". Also add these lines after the "&END GLOBAL" line.

&VIBRATIONAL_ANALYSIS

NPROC_REP 16

&END


Here are the files you need to run a CP2K job. Save them (right-click), then copy them to the linux machines (use winscp). Rename them as indicated.

Media:Ch4.txt Rename this to ch4.inp

Media:GTH_BASIS_SETS_5-12-10.txt Rename this to GTH_BASIS_SETS_5-12-10 (no extension)

Media:GTH_POTENTIALS_5-12-10.txt Rename this to GTH_POTENTIALS_5-12-10 (no extension)