Dear Giovanni, Thank you for this clarification. I was using an earlier version (wannier90-2.0.1) and my geninterp output has the following header:
# Kpt_idx K_x (2pi/ang) K_y (2pi/ang) K_z (2pi/ang) Energy (eV) EnergyDer_x EnergyDer_y EnergyDer_z I will switch to the latest version. Best, Vahid On Mar 23, 2020, at 4:38 PM, Giovanni Pizzi <giovanni.pi...@epfl.ch<mailto:giovanni.pi...@epfl.ch>> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear Vahid, Thanks for noting this. Note that the units of k-points in the output are 1/ang and not 2pi/ang. Accordingly, the derivatives are in units of (eV * ang), you can verify checking with finite differences in a point with non-zero derivatives. This will be included in the documentation in the next release. https://github.com/wannier-developers/wannier90/pull/325 Best, Giovanni -- Giovanni Pizzi Theory and Simulation of Materials and MARVEL, EPFL http://people.epfl.ch/giovanni.pizzi http://nccr-marvel.ch/en/people/profile/giovanni-pizzi On 19 Mar 2020, at 11:28, Vahid Askarpour <vh261...@dal.ca<mailto:vh261...@dal.ca>> wrote: Dear Wannier90 Users, I have posted this on QE forum but the Wannier90 forum may be more appropriate. In the postw90 folder, in file boltzwann.F90, it says, \param deleig_k array with the band derivatives at the given k point (in eV * angstrom / (2pi) as internally given by the code) So deleig_k is the electron velocity at a given k-point. When we set geninterp=.true. geninterp_alsofirstder=.true. the postw90 output includes k-point coordinates (2pi/ang), energies (eV) and velocities (no units). Even the Wannier90 User guide does not specify the unit for velocities. Am I correct in assuming that these velocities are in eV*angstrom/(2pi)? Thank you, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS Canada _______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org<mailto:Wannier@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/wannier
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