[Wannier] Disentanglement Convergence Criteria and Wannierization Quality

wenusaras wenusaras at uom.lk
Thu May 9 04:07:01 CEST 2024


Dear Wannier90 Users,

I am writing to seek clarification on a couple of aspects regarding the 
usage and assessment of Wannier functions in the Wannier90.

1.Disentanglement Convergence Criteria:
When the convergence criterion, (Delta (frac.)), is satisfied, does it 
generally imply that the final gauge-invariant result is of good (or it 
is to start next step; wannierization)?

2.Assessment of Wannierization Quality (in the iteration step):
In the process of wannierization, is it acceptable practice to assess 
the quality of the obtained Wannier functions by examining the Delta 
values of  diagonal , off-diagonal and total spread terms terms?

Your insights and expertise on these matters would be immensely valuable 
to me.
-- 
Thank You
Wenusara Satheekshana
University of Moratuwa, Sri Lanka


More information about the Wannier mailing list