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.html
notebook.
Here you have performed a DOS calculation as the simplest and most basic analysis one can perform after obtaining a converged charge density.