Calculating the density of states

Using the converged SCF calculation of the last notebook we will now calculate a density of states.

cd CuBulk ; cp ../../F3/CuBulk/* .

To calculate a density of states one has to set the switch dos in the output section of the inp.xml file.

Open the file CuBulk/inp.xml in an editor window, find the switch and set it to "T".

Afterwards one can simply restart FLEUR.

fleur_MPI

This time you should see a "STOP message: Charge density postprocessing done." indicating that data for a DOS was generated.

ls

As you can see several new output files have been generated. The data for the DOS can be found in the banddos.hdf file. There is also a simpler plain text output in the Local.1 file, but we use the banddos.hdf here.

To visualize the DOS, please open the Appendix-DOS.ipynb notebook.

Summary and Outlook

Here you have performed a DOS calculation as the simplest and most basic analysis one can perform after obtaining a converged charge density. * You should be aware, this is the simplest way of getting a DOS. Most important, we did not use a k-point set different from the one in the self consistency. To get a detailed DOS, you most probably want to change the k-point set. Examples for changing k-point sets are discussed in the next tutorials. * You can also calculate many more 'DOS-like' quantities. Please check the documentation for more info.