Commit 903e44e9 authored by Christoph Friedrich's avatar Christoph Friedrich

Merge branch 'master' into 'master'

Information about the Fleur Max version added

See merge request !6
parents 73876f19 35cbf517
......@@ -52,9 +52,40 @@ 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.
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".
.. warning::
Not all features are integrated yet, but a simple GW one shot calculations works fine.
When running spex with the new Fleur you have to set the following in the spex.inp file:
.. code-block:: bash
A short tutorial can be found at:
Remarks about MT basis
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