<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div><blockquote type="cite" class=""><div class=""><div id="divtagdefaultwrapper" dir="ltr" style="font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif;" class=""><font size="2" class=""><span style="font-size: 10pt;" class=""><br class="">As you told me, Jonathan, I modified the code a little bit to plot the wannier functions in the format I needed. I keep getting the same problem, the wannier functions in a real-space grid don't take into account the periodic boundary conditions needed to make the tails of the wannier functions that 'escape' from the home unit cell re-appear on the oppossite sides of the cell. I'm particularly referring to the variable wann_func(:,:,:,:) as it get's out from the computation in line 1037 in the module plot.F90.<br class=""></span></font></div></div></blockquote><div><br class=""></div><div>Oier,</div><div><br class=""></div><div> In reading this I’m wondering if you have missed something fundamental about wannier functions: The WF are not periodic in the crystallographic unit cell. In the limit of infinite k-point sampling they are isolated - and if we sample the Brillouin Zone with a NxNxN mesh then the WF are periodic in a NxNxN supercell of the unit cell.</div><div> There is a practical illustration of this in example01 (GaAs) such has a very coarse sampling the BZ, and hence you see the periodic images of the WF appear in the plots, if the plotting supercell is large enough.</div><div><br class=""></div><div> Jonathan</div></div></body></html>