Commit c83d04fa authored by Stefan Rost's avatar Stefan Rost

Information about the Fleur Max version added

parent 73876f19
......@@ -52,9 +52,37 @@ Furthermore, Spex needs the Fleur file "sym.out".
New Fleur
==========
Spex has to be compiled with ``-DFleurMax`` to make it compatible with the new Fleur "MaX" versions.
Spex has to be compiled with ``-DFleurMax`` to make it compatible with the new Fleur "MaX" versions.
...(undocumented)...
Also in the new Fleur "inp.xml" file there is a flag for writing out the necessary data for a Spex calculation. It can be found at the following XML-path ``/calculationSetup/expertModes/@gw``, the ``numbands`` flag can be set at ``calculationSetup/cutoffs/@numbands``.
When using the input generator for fleur it is adviseable to set the option ``-kpts_gw``. This writes out additional options in the "inp.xml", which already include the settings for a second kpoint set ("kpts_gw").
The following modes are available:
* ``gw=0``: No output files are generated (default).
* ``gw=1``: The files "basis.hdf" and "ecore" are written. Needed for Spex to construct the "kpts_gw" file. The broyden history is reset. The potential is not updated and Fleur stops after writing out the files.
* ``gw=2``: All output files necessary for Spex are created and Fleur stops after one iteration (without updating the potential).
The output files are:
* "basis.hdf": including all information about the basis (atoms, cell, kpts, muffin tin and planewave basis information),
* "ecore": core-electron functions,
* "eig_gw.hdf": energies, wave-function coeffients (interstitial), wave-function coefficients (muffin tins),
* "pot.hdf": potentials (pottot, potcoul, potx) and relevant information on the stepfunction and structure.
Furthermore, Spex needs the Fleur file "sym.out".
When running spex with the new Fleur you have to set the following in the spex.inp file:
.. code-block:: bash
SECTION SENERGY
VXC CALC
END
A short tutorial can be found at:
http://www.flapw.de/pm/index.php?n=User-Documentation.Tutorial-DFT-Lecture-2018-DAY10
Remarks about MT basis
+++++++++++++++++++++++
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