diff --git a/doc/guide/conv_wien2k.rst b/doc/guide/conv_wien2k.rst index 5d888cc0..61d387ab 100644 --- a/doc/guide/conv_wien2k.rst +++ b/doc/guide/conv_wien2k.rst @@ -26,21 +26,20 @@ The orbital construction itself is done by the Fortran program :download:`TutorialDmftproj.pdf `. Here we will only describe the basic steps. -Let us take the compound SrVO3, a commonly used -example for DFT+DMFT calculations. The input file for -:program:`dmftproj` looks like +In the following, we use SrVO3 as an example to explain the +input file :file:`case.indmftpr` for :program:`dmftproj`. +A full tutorial on SrVO3 is available in the :ref:`SrVO3 tutorial `. -.. literalinclude:: images_scripts/SrVO3.indmftpr +.. literalinclude:: ../tutorials/images_scripts/SrVO3.indmftpr The first three lines give the number of inequivalent sites, their multiplicity (to be in accordance with the Wien2k *struct* file) and the maximum orbital quantum number :math:`l_{max}`. In our case our struct file contains the atoms in the order Sr, V, O. -Next we have to -specify for each of the inequivalent sites, whether we want to treat -their orbitals as correlated or not. This information is given by the -following 3 to 5 lines: +Next we have to specify for each of the inequivalent sites, whether +we want to treat their orbitals as correlated or not. This information +is given by the following 3 to 5 lines: #. We specify which basis set is used (complex or cubic harmonics). @@ -73,7 +72,7 @@ The last line gives the energy window, relative to the Fermi energy, that is used for the projective Wannier functions. Note that, in accordance with Wien2k, we give energies in Rydberg units! -After setting up this input file, you run: +After setting up the :file:`case.indmftpr` input file, you run: `dmftproj` @@ -102,10 +101,9 @@ use the python module :class:`Wien2kConverter `. + +To prepare the input data for :program:`dmftproj` we first execute lapw2 with the `-almd` option :: x lapw2 -almd -Then :program:`dmftproj` is executed in its default mode (i.e. without spin-polarization or spin-orbit included) :: +Then :program:`dmftproj` is executed in its default mode (i.e. without spin-polarization or spin-orbit included) :: dmftproj This program produces the necessary files for the conversion to the hdf5 file structure. This is done using -the python module :class:`Wien2kConverter `. A simple python script that initialises the converter is:: +the python module :class:`Wien2kConverter `. +A simple python script that initialises the converter is:: from triqs_dft_tools.converters.wien2k_converter import * Converter = Wien2kConverter(filename = "SrVO3")