Commit c1f62527 authored by Daniel Wortmann's avatar Daniel Wortmann

Updated

parent 84537279
Congratulations!
--------------
You managed to perform a simple FLEUR calculation.
......@@ -14,6 +14,9 @@
},{
"title": "Step 3 - Running fleur",
"text": "step3.md"
},{
"title": "Step 4 - Examining the output of FLEUR",
"text": "step3.md"
}],
"intro": {
"text": "intro.md",
......
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!
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.
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`{{open}}.
You might want to check the [corresponding documentation](https://www.flapw.de/site/inpgen/) to
see all the different inputs 'inpgen' supports.
Hence in a typical FLEUR workflow will start with running 'inpgen'.
......@@ -3,6 +3,13 @@ So in our example we use `./inpgen < inp_Si `{{execute}}.
inpgen will run for a few seconds (max) and provide an inp.xml file along with different outputs.
In addition you get as output:
* a 'out' file with the output of 'inpgen'
* a 'sym.out' file with a list of symmetry operations. This is actually input for FLEUR.
* a 'struct.xsf' file with the structure in 'xsf' format that can be visualized with [xcrysden](http://www.xcrysden.org) or [Vesta](http://jp-minerals.org/vesta/en/).
* a 'FleurInputSchema.xsd' file with the xml Schema definition used for 'inp.xml'
Similar to FLEUR inpgen provides a `-h` option to obtain information about the supported command line options.
`./inpgen -h `{{execute}}
......@@ -9,5 +9,12 @@ This will lead to:
* then 9 self-consistency iterations will be performed
* FLEUR will show the distances between the input- and output-densities for the iterations.
As the calculation is not converged very much you might want to run more iterations by
calling `./fleur`{{execute}} again. This will lead to another 9 iterations in this case.
You can also specify a minimal distance you want to converge to in the 'inp.xml' file
and FLEUR will stop early if this distance is achieved.
The 'inp.xm' file is described [in the documentation in detail](https://www.flapw.de/site/xml-inp/).
After you obtained self-consistency we can
investigate the output of FLEUR.
Several files have been produced:
* an 'out' file containing all the output
* an 'out.xml' file with the most relevant output
* a 'juDFT_times' file with timing information
In addition two binary files:
* cdn1.hdf contains the charge density
* mixing_history the history of the charge density used for mixing
Usually it is most interesting to look at the `out`{{open}} file.
For example you can study the convergence of the total energy
during self-consistency by doing `grep "total en" out`{{execute}}
or reproduce the list of distances by `grep dist out`{{execute}}.
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