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),