Difficulty: beginner
Estimated Time: 10 minutes

Running a simple FLEUR calculation.

Here we will perform the steps needed to execute a simple calculation using FLEUR. The executable used in this example is precompiled and downloaded at the beginning, so please be patient if you experience some delay.

Have fun!

Congratulations!

You managed to perform a simple FLEUR calculation.

First Calculation using FLEUR

Step 1 of 4

Step 1 - The basic input-file

FLEUR supports many different parameters to controll the simulation stored in an file 'inp.xml'. Hence, to create this file and to fill it with defaults a utility program called 'inpgen' is provided.

In contrast to FLEUR inpgen operates on a minimal input. As an example we provide you with such a simple input for bulk Silicon inp_Si.

You might want to check the corresponding documentation to see all the different inputs 'inpgen' supports.

Hence in a typical FLEUR workflow will start with running 'inpgen'.