[Wannier] Request for clarification on the units of deleig

Vahid Askarpour vh261281 at dal.ca
Tue Nov 30 20:47:34 CET 2021


Dear Wannier Users,

In the wannier90-3.1.0 in the file Boltzwann.F90, it states that

> real(kind=dp), dimension(:, :), intent(in)    :: deleig_k
> array with the band derivatives at the given k point
>     !! (in eV * angstrom / (2pi) as internally given by the code)


Since deleig is the velocity, its unit is eV*angstrom / (2pi).

However, from earlier posts on this Forum, I understood that the unit for velocity is eV*angstrom. What is the correct unit of velocity in this version of the code? Should we multiply the final velocities by 2pi? The geninterp output shows all the units except for velocity as follows:

> #  Kpt_idx  K_x (1/ang)       K_y (1/ang)        K_z (1/ang)       Energy (eV)      EnergyDer_x       EnergyDer_y       EnergyDer_z


Thank you,
Vahid

Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
CANADA

 




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