Commit aa7cedb4 authored by Christoph Friedrich's avatar Christoph Friedrich

Small changes to "New Fleur" in spex_and_fleur.rst.

parent a4c53361
......@@ -32,7 +32,7 @@ In the Fleur input file there is a flag for writing out the necessary data for a
* ``gw=0``: No output files are generated (default; the same as omitting ``gw`` and ``numbands`` altogether).
* ``gw=1``: Some basic parameters are written to several files. Otherwise Fleur runs as usual.
* ``gw=2``: All output files necessary for Spex are created and Fleur stops after one iteration (without updating the potential). In this case you should also set ``pot8=T`` and the maximal number of bands ``N``. The latter overrides the default ``neigd`` value in "fl7para".
* ``gw=2``: All output files necessary for Spex are created and Fleur stops after one iteration (without updating the potential). In this case you should also set ``pot8=T`` and the maximal number of bands ``numbands=...``.
* ``gw=3``: Self-consistent cycle for QSGW. Same as ``gw=1`` but adds :math:`\Sigma^{\mathrm{xc,QSGW}}(\mathbf{r},\mathbf{r}')-v^{\mathrm{xc}}(\mathbf{r})` to the Hamiltonian in each iteration.
The output files are
......@@ -54,9 +54,11 @@ New Fleur
==========
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``.
In the 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").
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 an alternative kpoint set ("kpts_gw").
The following modes are available:
......@@ -68,18 +70,16 @@ 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),
* "eig_gw.hdf": energies, wave-function coeffients (interstitial), wave-function coefficients (atomic spheres),
* "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.
Furthermore, Spex needs the Fleur file "sym.out", which contains the symmetry operations of the system.
When running spex with the new Fleur you have to set the following in the spex.inp file:
.. code-block:: bash
.. warning::
Self-consistent *GW* calculations (also HF, PBE0, etc.) are not yet possible with the new Fleur code. Please use the old Fleur code for this feature.
.. 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
......
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