[Wannier] Inquiry on Smearing Parameters in Wannier90 (postw90)

wenusaras wenusaras at uom.lk
Tue Dec 24 08:32:59 CET 2024


Dear Wannier90 Users,

I am currently working on where I have  to apply the smr_fixed_en_width 
parameter for a given smr_type in Wannier90 (postw90).

Would it be acceptable to use the same smearing method as the SCF 
calculation and the same degauss value for the smr_fixed_en_width in 
postw90?
(the selection of smearing type and degauss parameters in QE were done 
based on SCF total energy convergence calculations, specifically the 
K-point grid, smearing method, and degauss.)

Additionally, is there a way to cross-validate that the smearing type 
used is appropriate for a given system? For example, can we compare the 
DOS plots from Wannier90 and the DOS from QE to ensure consistency?

Your insights and suggestions would be greatly appreciated.

-- 
Thank You
Wenusara Satheekshana
University of Moratuwa, Sri Lanka


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