Commit 3b8bd44d authored by Daniel Wortmann's avatar Daniel Wortmann

First calculation

parent 6be731dc
The next step is to configure FLEUR using its configure.sh tool.
Looking at the resulting `inp.xml`{{open} file one can now check all default parameters generated.
It's most basic usage is simply:
We are now ready to run the first FLEUR calculation `./fleur`{{execute}}.
`fleur/configure.sh`{{execute}}
This will lead to:
This configure step will print a summary of the configuration and create a directory 'build' in which FLEUR will be compiled.
* FLEUR reading the inp.xml file
* at first a starting density will be generated.
* then 9 self-consistency iterations will be performed
* FLEUR will show the distances between the input- and output-densities for the iterations.
You can use `fleur/configure.sh -h`{{execute}} to find more options. In particular you might have to:
* set a compiler using the CC and FC environment variables
* add linker/compiler options
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