https://www.cp2k.org/ 2026-05-02T09:11:47+00:00 https://www.cp2k.org/ https://www.cp2k.org/_media/wiki:logo.png text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:adsorption?rev=1598004913&do=diff Adsorption on Graphene In this exercise, you will be asked to calculate the adsorption energy of molecule on the graphene surface, in an attempt to reproduce a part of the experiments presented in this paper. Lattice constant optimization As you have seen in earlier exercises, the actual energy $E_0$$V_0$$B_0$$B_1$\begin{align*} E(V) = E_0 + \frac{9 V_0 B_0}{16} \Bigg\{ \left[ \left(\frac{V_0}{V}\right)^{2/3} - 1 \right]^3 B_1 \; + \left[ \left(\frac{V_0}{V}\right)^{2/3} - 1 \right]^2 … text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:band?rev=1598004913&do=diff Getting the band structure of WO$_3$ Lattice In this exercise, you will carry out band structure calculation using K-point sampling for Cubic lattice WO$_3$. The reference band structure you can find in this paper To get the band structure for WO3, only a few changes are required compared to the previous example for $\Gamma$$M$$K$$\Gamma$$X$$M$$R$$\Gamma$$X$$M$$\Gamma$$R$$M$$MATLAB$$GNUPLOT$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:basic_electronic_structure?rev=1598004913&do=diff Basic electronic structure calculation In this exercise, you will perform a first basic electronic structure calculation to obtain the molecular orbitals (MOs) of Ethene: Your calculations will produce a list of occupied and non occupied MOs and a series of $\pi$$\pi^*$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:calculation_pbc?rev=1598004913&do=diff Calculations with Periodic Boundary Conditions This short exercise illustrates the property of periodic boundary conditions and at the same time gives you some ideas/skeletons on how to create useful bash scripts. The files you need for this are: A geometry file for a text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:defects_in_graphene?rev=1598004913&do=diff Analyzing defects in graphene Now we are going to draw our attention towards surfaces and the effect of defects on them. Use the following input file as a starting point for this exercise, noting that you will have to make some modifications to it:$a$$b$$E_v = E_2 - \frac{N-1}{N} \cdot E_1$$E_1$$E_2$$N$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:defects_in_silicon?rev=1598004913&do=diff Analyzing defects in bulk silicon In the following exercise we are going to investigate the effect of defects in bulk silicon (mainly on the energy). Use the input file as given below: &GLOBAL PROJECT silicon8 RUN_TYPE ENERGY PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC XYZ &END POISSON &SCF SCF_GUESS ATOMIC EPS_SCF 1.0… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:electronic_structure_dft?rev=1598004913&do=diff Electronic structure calculation using DFT In this exercise, you will perform again an electronic structure calculation (of Ethene), but this time using Density Functional Theory and different functionals. 1. Step: Running a DFT calculation Create a new directory for this exercise and create an input input file using the following content: text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:faq?rev=1598004913&do=diff Which basis sets and/or pseudopotentials should I use? When in doubt, always use the DZVP-MOLOPT-GTH basis set and the GTH-PBE pseudopotential. In some cases (for example for tin) there is only a short-range basis set available, called DZVP-MOLOPT-SR- text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:first_simulation_run?rev=1598004913&do=diff Run your first simulation using CP2K When you check CP2K's features and the outline of the lecture you will notice that there are many levels of theory, methods and possibilities to combine them. This results in a large number of possible options and coefficients to setup, control and tune a specific simulation. Together with the parameters for the numerical solvers this means that an average CP2K configuration file will contain quiet a number of options (even though for many others the default… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:geometry_optimization?rev=1598004913&do=diff Electronic structure calculation using DFT In this exercise, you will perform geometry optimization using DFT. 1. Step: Single point energy calculation with separate coordinate file In the previous exercises we initially specified all parameters -- text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:index?rev=1598004913&do=diff Exercises The following exercises are part of the the course CHE 437 Condensed Matter Electronic Structure Theory held at University Zürich during the fall semester 2017. Frequently Asked Questions Exercise 0 * Login and running commands * First simulation run Exercise 1 * Basic electronic structure calculation hand-in date: 2017-10-04 Exercise 2 * Electronic structure calculation using DFT hand-in date: 2017-10-11 Exercise 3 * text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:login?rev=1598004913&do=diff First Login In this exercise you will learn how to login and run commands on our infrastructure. Part I: Login Required software As mentioned in the lecture, you absolutely need a terminal emulator: * on Linux: this can be one of programs Konsole, Gnome Terminal, Terminal, XTerm, text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:path_optimization_neb?rev=1598004913&do=diff Path optimization using NEB In one of the last exercises you calculated the energy for Ethane for two slightly different geometries and noticed that the geometry optimization was not able to change one structure into the other with lower energy. As presented in the lecture, it may happen quiet often that a minimization algorithm gets stuck in a local minimum, respectively it is not guaranteed to find the global minimum. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:pdos?rev=1598004913&do=diff Projected density of states and Band structure for WO$_3$ In this exercise, you will carry out Density Of States(DOS) and band structure calculation using K-point sampling for Cubic lattice WO$_3$. The reference DOS and band structure you can find in this paper $\Gamma$$\sigma$$\sigma$$E_h$$_2p$$_5d$$_3$$s$$p_x$$\sigma$$\Gamma$$M$$K$$a$$\Gamma$$X$$M$$R$$\Gamma$$X$$M$$\Gamma$$R$$M$$MATLAB$$GNUPLOT$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:phonon_calculation?rev=1598004913&do=diff Phonon band structure calculation using CP2K and Phonopy In this exercise we are going to show how to obtain Phonon spectra using CP2K. Installation While some solid state code packages (like Quantum Espresso) contain functionality to calculate phonon spectra, CP2K does not. Using the $\Gamma-X-K-\Gamma-L$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:rp?rev=1598004913&do=diff Modeling Crystal structures database * Bilbao Crystallographic Server : <http://www.cryst.ehu.es/> * Crystallography Open Database : <http://www.crystallography.net/cod/search.html> * Material Project: <https://materialsproject.org/> Modeling Software * Avogadro : <https://avogadro.cc/> * VESTA : <http://jp-minerals.org/vesta/en/> * VMD : <http://www.ks.uiuc.edu/Research/vmd/> Useful Tutorial * Building slab using VESTA : <http://hjkgrp.mit.edu/content/building-slab-geometri… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2017_uzh_cmest:stm?rev=1598004913&do=diff Simulation of STM images for a graphene nanoribbon adsorbed on a metallic substrate In this exercise we are going to see how we can generate Scanning Tunneling Microscope (STM) images from simulations. While this is a more elaborate example where we need additional scripts and techniques, the basic idea is simple: Imagine a $-2.0$$-1.5$$2.0$$-2.0$$-2.0 eV$$0 eV$