[Wannier] Phases of Wannier functions in generated Hamiltonian

[Yunpeng Wang]

If I remember correctly, the Wannier functions using wannier90 are always real, although in the original wannier90 paper, the realness of wannier functions are not proved from a math point of view.

Yun-Peng Wang


From: Berend Zwartsenberg
Sent: Monday, January 22, 2018 2:16 PM
To: wannier at quantum-espresso.org
Subject: [Wannier] Phases of Wannier functions in generated Hamiltonian

Dear Wannier experts,

I am using a combination of Wien2k, Wien2Wannier and Wannier90 to obtain MLWFS. I use the generated Hamiltonian to obtain an effective model of the system. This all works very well, and gives me the correct band structure. The purpose I am using this model for however, is sensitive to the phase of the orbitals too (by ‘phase’ here I mean a complex factor of unit magnitude, for example: dxy -> c dxy, with c some complex number satisfying |c| =1.)

I can see from plotting the orbitals that I get the requested d:t2g orbitals, and the manual describes the functional form for the d-orbitals used in the calculations, but it is not clear to me wether these orbitals are always purely real? If the generated orbitals had some arbitrary complex phase it would not change the eigenvalues of the Hamiltonian, but it would change the matrix elements and the eigenvectors. Is there a way to check in the output what the actual phases of the orbitals are that are used to calculated the Hamiltonian?


Kind regards,

Berend Zwartsenberg

PhD candidate
University of British Columbia 
Vancouver

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