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
<[email protected]<mailto:[email protected]>> 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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