<div dir="ltr">Dear wien2wannier developers/users, <div><br></div><div>I am using wien2wannier to generate and plot the wannier orbitals of an Fe compound. The wannier functions plotted in XCrySDen look reasonable and have the correct shape/symmetry of d orbitals. </div><div><br></div><div>Then I want to check the normalization of the wannier function, so I integrate the grid and assume the unit of |w(r)|^2 to be 1/A^3, as the unit parameter set in my case.inwplot file. But the number turns to be ~450, too much larger than the expected 1. </div><div><br></div><div>Please see below the case.inwplot I used. The length of grid axes is twice of the lattice vectors, and the number of mesh points is 100x100x100. </div><div><br></div><div>I understand that the density of mesh points could have an effect on the precision of numerical integration, but I would not expect such a huge difference... Maybe I am wrong... For now I think more likely I am using a wrong unit of the density. But I didn't find this information from the wien2wannier userguide. I would appreciate it if you can give any advice or suggestion on this issue. Thank you very much!</div><div><br></div><div>Best, </div><div>Wenhu Xu </div><div><br></div><div>========================================================================<br></div><div>
<p class="gmail-p1"><span class="gmail-s1">3D ORTHO # mode O(RTHOGONAL)|N(ON-ORTHOGONAL)</span></p>
<p class="gmail-p1"><span class="gmail-s1">-176 -126 -147 100 #x, y, z, divisor of orig</span></p>
<p class="gmail-p1"><span class="gmail-s1">24 -126 -147 100 #x, y, z, divisor of x-end</span></p>
<p class="gmail-p1"><span class="gmail-s1">-176 74 -147 100 #x, y, z, divisor of y-end</span></p>
<p class="gmail-p1"><span class="gmail-s1">-176 -126 53 100 #x, y, z, divisor of z-end</span></p>
<p class="gmail-p1"><span class="gmail-s1">100 100 100 0 0 0 # grid points and echo increments</span></p>
<p class="gmail-p1"><span class="gmail-s1">NO # DEP(HASING)|NO (POST-PROCESSING)</span></p>
<p class="gmail-p1"><span class="gmail-s1">WAN ANG LARGE # switch ANG|ATU|AU LARGE|SMALL</span></p>
<p class="gmail-p1"><span class="gmail-s1">1 1 # k-point, Wannier index</span></p><p class="gmail-p1">========================================================================<br></p></div></div>