wann_plot

The keyword "wann_plot" specifies that the Bloch functions should be evaluated on a real-space grid specified in the plot_inp file. The values of the Bloch functions are written into files UNK.... Within Wannier90 the Wannier functions may be plotted then using the UNK... files.

When you specify wann_plot in the wannier jobList and run fleur_MPI, the program will stop if no plot_inp file is found in the working directory. In this case a template plot_inp file is generated. When you run fleur_MPI again, this template plot_inp file is used and the UNK... files are generated. You may edit the plot_inp file: For example you may need to increase the number of grid points when the system is large. The default real-space grid of 30x30x30 is appropriate for small systems with one or two atoms per unit cell.

After the UNK... files have been generated, set wannier_plot=true and restart=plot in the WF1.win file and run wannier90.x. This will plot the MLWFs as xsf files.

In magnetic calculations without spin-orbit coupling, set wannier_plot=true and restart=plot in WF2.win and run wannier90.x to plot the minority spin MLWFs.

In calculations with SOC or NOCO, first set wannier_plot=true and restart=plot in WF1.win. Then run wannier90.x. wannier90.x has now plotted the spin-up component of the spinor-valued MLWFs. Make a directory SpinUp and move the xsf files there because otherwise they would be overwritten by the plots of the spin-down components in the next step. Now, set spin=down in WF1.win and run wannier90.x again. The xsf files generated in the second plotting-run of wannier90.x correspond to the spin-down components of the spinor-valued MLWFs.