MLWFs in nonmagnetic systems without SOC
In nonmagnetic systems without SOC we use the seedname WF1 for all files needed by Wannier90: WF1.mmn, WF1.amn, WF1.eig,...
Before starting to compute the MLWFs you need to find out from which bands you would like to obtain the MLWFs. In fleur the eigenvalues are ordered in energy at every k-point. In a nonmagnetic calculation without SOC fleur computes the eigenstates only for spin-up, because the eigenstates of spin-down are the same. Consequently, a group of 5 bands is associated with a d-shell, a group of 3 bands is associated with a p-shell and a single band is associated with an s-shell. When selecting the bands, from which you would like to construct the MLWFs, you might want to skip the bands associated with local orbitals used to describe the semicore states.
After deciding which bands you need to construct the MLWFs from, you
need to specify this by the parameters
maxSpinUp in the
bandSelection in the wannier section in inp.xml:
<wannier> <bandSelection minSpinUp="9" maxSpinUp="44"/> </wannier>
In order to make sure that fleur computes a sufficient number of bands
numbands parameter in
maxSpinUp in inp.xml:
<calculationSetup> <cutoffs Kmax="3.50000000" Gmax="10.50000000" GmaxXC="10.50000000" numbands="44"/>
At the beginning, we usually need to compute the WF1.amn and WF1.mmn files. They are generated by the keys matrixamn and matrixmmn. Additionally, we need the bkpts file and the WF1.win file. They are generated by the key prepwan90. Therefore, add the following jobList to the wannier section in the inp.xml file:
<wannier> <bandSelection minSpinUp="9" maxSpinUp="44"/> <jobList> mmn0 matrixmmn matrixamn prepwan90 </jobList> </wannier>
In the line output in inp.xml set wannier="T":
<output dos="F" band="F" vacdos="F" slice="F" mcd="F" wannier="T">
Next, you need to provide the proj file with the initial projections.
Now, you may run fleur_MPI to generate the WF1.amn, WF1.mmn, WF1.eig and WF1.win files.