Dear wien2wannier developers/users, 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.
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. 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. 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! Best, Wenhu Xu ======================================================================== 3D ORTHO # mode O(RTHOGONAL)|N(ON-ORTHOGONAL) -176 -126 -147 100 #x, y, z, divisor of orig 24 -126 -147 100 #x, y, z, divisor of x-end -176 74 -147 100 #x, y, z, divisor of y-end -176 -126 53 100 #x, y, z, divisor of z-end 100 100 100 0 0 0 # grid points and echo increments NO # DEP(HASING)|NO (POST-PROCESSING) WAN ANG LARGE # switch ANG|ATU|AU LARGE|SMALL 1 1 # k-point, Wannier index ========================================================================
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