[Wannier] Problem regarding Wannier90 Disentanglement

Surasree Sadhukhan surasree183212004 at iitgoa.ac.in
Fri Jul 1 13:57:29 CEST 2022


Hi,

I am Ms. Surasree, a P.hD student at IIT Goa, India. I am using the
wannier90 code. But I got a problem regarding band disentanglement;

I am getting an error like

"!!!! Kpoint grid does not include Gamma. Interpolation may be incorrect.
!!!!" in wannier90.wout.


The unit cell is hexagonal and belongs to space group *P-62m (number 189)*


Could anybody please give me any suggestions on how to resolve it?


##wannier90.win

guiding_centres=T

Begin Projections

Random

End Projections

spinors = .true.

##

**##Wannier90.wout##

 Spreads (Ang^2)                  Omega I = 204.988435105

        ================    Omega D = 1.396807329

                                              Omega OD = 112.766528690

    Final Spread (Ang^2) Omega Total = 319.151771125

 ------------------------------------------------------------------------------

** I have a question; since I am not going through any orbital projection,
what is the spread's meaning?
Thanks & Regards

Surasree Sadhukhan
Research Scholar
School Of Physical  Sciences
IIT GOA

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