wannierize

Use the library mode of Wannier90 in order to generate maximally localized Wannier functions.

This is an alternative to using the command "wannier90.x WF1". Hereby, you may maximally localize the Wannier functions within the program flow of fleur_MPI.

The key wannierize makes a call to the subroutine

wannier_run 

from the Wannier90 library. The subroutine

wannier_run 

can only be called successfully if previously in the same program run the subroutine

wannier_setup 

from the Wannier library has been called. Therefore, the key wannierize has to be used together with the key prepwan90. It is not possible to use wannierize without specifying prepwan90 because prepwan90 does the necessary initializations in the Wannier90 Library through a call to

wannier_setup. 

Therefore, a typical example of specifying the key wannierize in inp.xml looks like this:

     <wannier>
        <bandSelection minSpinUp="1" maxSpinUp="32"/>
        <jobList>prepwan90 matrixmmn matrixamn wannierize</jobList>
      </wannier>