[Wannier] Unitary property of U^{dis}

[Mostofi, Arash]

Dear Che-Hong
I believe the code internally does this check (in subroutine dis_project in src/disentangle.F90) and reports an error if it is not satisfied. Admittedly, I’ve never explicitly checked that u_matrix_opt, as written to the seed name_u_dis.mat file, satisfies it... Note that the order of the matrix multiplication matters: U_{dis}^{\dagger}U_{dis} = 1, but not U_{dis}U_{dis}^{\dagger}, so a little care is needed in the evaluation. Perhaps you could check and, if you are sure it’s a problem, then post your input and output files (and script to read the matrices and evaluate the matrix product) and someone will try to take a look.
Best wishes,
Arash

—
Professor Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, CDT in Theory and Simulation of Materials
Imperial College London




On 1 Mar 2020, at 14:00, 周哲弘 <lion08130716 at gmail.com<mailto:lion08130716 at gmail.com>> wrote:

Dear Wannier developers

I have used a combination of VASP (PAW-GGA package) and Wannier90 to obtain
MLWFs in the system of monolayer MoS2.

Recently I am trying to output the U and U^{dis} matrices (seedname_u.mat and seedname_u_dis.mat), and I find that U^{dis} doesn’t follow the rule (U^{dis})dagger* U^{dis}=1 (User Guide v3.0, p.14, footnote 2).

Could anyone help me with this problem?


Che-Hong Chou

Graduate Student

Department of Electrophysics

National Chiao Tung University

Taiwan


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