Dear Wien2k/Wien2wannier users,

I am trying to plot (with XCrysDen) the Wannier projections of the Fe-d orbitals in some iron-based superconductors with Wien2wannier, but the resulting orbitals do not resemble at all the typical d-like shape that one should expect for them, however the agreement with the DFT bands is perfect.

The spreads of the wannier orbitals are very reasonable compared with what can be found in the literature, all the hoppings in the real-space hamiltonian coming out of Wannier90 are real and the centers are exactly located in the Fe atoms. I have also tried exactly the same procedure with Quantum Espresso and I was able to obtain very d-shaped orbitals, almost identical in the case of the dz2 and a bit distorted towards the ligands in the case of the dxz and dyz (as it should be in these compounds), with almost indentical spreads and centers, and both band structures coming out of the Wannier projection fit perfectly one on top of each other. In addition, I have been able to set a proper mesh with "write_inwplot.x" and I have checked visually that they are located in the Fe atoms (but with the weird shape I mentioned before).

Any ideas on why this different behaviour between Wien2k and Quantum Espresso? Could it be due to the intrinsic diferences between an all-electron code and a pseudopotential code in terms of their Bloch states, which are used as a starting point for Wannier90?

Thank you very much in advance for your answers.


Pablo Villar Arribi
PhD student at ESRF
Grenoble, France

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