Basic FLEUR calculations

Understanding the basics

Before you use FLEUR for DFT calculations it is useful to be familiar with some basic concepts. In particular you should understand the fundamentals of DFT and the LAPW method. Providing this basic knowledge is beyond the scope of this manual and we refer to some lecture notes for further reading:

Running to self-consistency

The most basic task you will need to perform is the calculation of a self-consistent charge density. After you used the input generator the 'inp.xml' file should contain resonable defaults to start this process.

The starting density

When you call 'fleur' or 'fleur_MPI' the code first checks if a charge-density file already exists. In detail, it checks for the 'cdn.1' file or the 'cdn.hdf' file. If no charge density is found the initial charge density is generated as a superposition of atomic charges. While this is a mostly automatic process, you might want to modify the occupations of the states as described in the section on specifying the electronic configuration. This is particularly useful for starting a magnetic calculation.

Density of states