Use of symmetry in Wannier function calculations

Generate the file w90kpts using the tool w90kpointgen. Specify the keys bzsym and kptsreduc in the Wannier JobList in the input file inp.xml. Due to the key kptsreduc, running "fleur.x" will generate a new kpts file (name: kpts_new.xml), containing the reduced set of k-points, and a file kptsmap. Then the program will stop.

cp kpts_new.xml kpts.xml

Disable the key kptsreduc and rerun "fleur.x". Proceed as usual. If "bzsym" is specified at the beginning -- for the calculation of the Mmn and related matrices -- it has to be specified also in subsequent calculations, e.g. when the Wannier functions are plotted, in order to ensure a consistent gauge of eigenvectors between all steps. An example is given in the tutorial section: Example?