[Wannier] Error in Symmetry Fitting for Noncollinear QE-Wannier90 Interface: Seeking Solutions

郝德博 haodb at bgi-graphene.com
Thu Feb 27 04:10:26 CET 2025


Dear All,
When performing noncollinear calculations with pw.x (qe_version=7.0) and interfacing with Wannier90, can the symmetries of the Wannier Hamiltonian be fitted?
I tried to use the following parameters in pw2wannier90.x, but an error occurred:
-----------------------------------input-------------------------------------------
&inputpp
outdir='./tmp'
prefix='Co_gra',
seedname = 'Co_gra'
write_unk = .true.
write_dmn = .true. ! Additional input for symmetry-adapted mode
/
------------------------------output----------------------------------
 Error in routine compute_dmn (1):
 Non-collinear not implemented
-----------------------------------------------------------------------------------------
Are there any other approaches to fit the symmetries of the Wannier Hamiltonian?
Best regards,
Debo Hao
Beijing Graphene Institute, China
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