https://www.cp2k.org/ 2026-05-06T09:30:46+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:2016_uzh_cmest:band_structure_calculation?rev=1598004913&do=diff Getting the band structure of graphene To get the band structure for graphene (or h-BN), only a few changes are required compared to the previous example for calculating the PDOS: &GLOBAL PROJECT graphene_kp_dos RUN_TYPE ENERGY PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC XYZ &END POISSON &QS EXTRAPOLATION USE_GUESS ! required for K-Point sampling… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_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$$\pi^*$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_uzh_cmest:bulk_modulus_calculation?rev=1598004913&do=diff Calculating the bulk modulus of Silicon Many times when doing an analysis of a (novel) material, you have to validate your model against values from real experiments. One of those values is the bulk modulus of a material which we are going to calculate for bulk silicon.$0.97 \cdot a$$1.1 \cdot a$$B_0$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_uzh_cmest:calculating_pdos?rev=1598004913&do=diff Projected density of states for graphene and h-BN In the following exercise we are going to look at the density of states of two similar 2D structures: * Graphene * hexagonal Boron Nitride Both feature the same 2D crystal structure with the only difference being the lattice constant and that one consists of only carbons and the other of boron and nitrogen.$\Gamma$$E_h$$s$$p_x$$2.504 Å$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_uzh_cmest:calculation_pbc?rev=1598004913&do=diff Calculations with Periodic Boundary Conditions This exercise illustrates the property of periodic boundary conditions and gives you some ideas/skeletons on how to create useful bash scripts. The files you need for this are: A geometry file for a H2O molecule: text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_uzh_cmest:defects_in_graphene?rev=1598004913&do=diff Analyzing defects in graphene In this exercise we follow-up on what was started previously with defects in silicon, but this time you will have to figure out the setup as well. paper of Curtarolo, Setyawan$a$$b$nohup mpirun -np 8 cp2k.popt ... & Vacancy in graphene Comparing energies Use the template and initial geometry provided when $E_v = E_2 - \frac{N-1}{N} \cdot E_1$$E_1$$E_2$$N$$E_\text{ad} = E_3 – (E_1 + \frac{1}{2}E_2)$$E_\text{ad}$$E_1$$E_2$$E_3$$\frac{1}{2}$$\sqrt{(x^i-x^i_0)^2 + (y… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_uzh_cmest:defects_in_silicon?rev=1598004913&do=diff Analyzing defects in bulk silicon In the following exercise we use what we already did to investigate defects in bulk Silicon. Use the input file as given in the Calculating the bulk modulus of Silicon exercise (only renamed to distinguish it from the second input file): &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 &POISSO… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_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:2016_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:2016_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:2016_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:2016_uzh_cmest:index?rev=1598004913&do=diff Exercises The following exercises are part of the the course Condensed Matter Electronic Structure Theory held at University Zürich during the fall semester 2016. Frequently Asked Questions Exercise 1 * Login and running commands * First simulation run Exercise 2 * Basic electronic structure calculation Exercise 3 * Electronic structure calculation using DFT Exercise 4 * Geometry optimization using DFT Exercise 5 * Path optimization using NEB * Calculations with Perio… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_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 As mentioned in the lecture, you absolutely need * a X11-Server: * on Linux: it is enough to be logged-in in a graphical environment (Unity, Gnome, KDE, text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_uzh_cmest:path_optimization_neb?rev=1598004913&do=diff Path optimization using NEB In the last exercise you have 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.