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Dear Vahid,
<div class="">Thanks for noting this.</div>
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<div class="">Note that the units of k-points in the output are 1/ang and not 2pi/ang.</div>
<div class="">Accordingly, the derivatives are in units of (eV * ang), you can verify checking with finite differences in a point with non-zero derivatives.</div>
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<div class="">This will be included in the documentation in the next release.</div>
<div class=""><a href="https://github.com/wannier-developers/wannier90/pull/325" class="">https://github.com/wannier-developers/wannier90/pull/325</a></div>
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<div class="">Best,</div>
<div class="">Giovanni</div>
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-- <br class="">
Giovanni Pizzi<br class="">
Theory and Simulation of Materials and MARVEL, EPFL<br class="">
<a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a><br class="">
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</div>
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<blockquote type="cite" class="">
<div class="">On 19 Mar 2020, at 11:28, Vahid Askarpour <<a href="mailto:vh261281@dal.ca" class="">vh261281@dal.ca</a>> wrote:</div>
<br class="Apple-interchange-newline">
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<div class="">Dear Wannier90 Users,<br class="">
<br class="">
I have posted this on QE forum but the Wannier90 forum may be more appropriate.<br class="">
<br class="">
In the postw90 folder, in file boltzwann.F90, it says,<br class="">
<br class="">
\param deleig_k array with the band derivatives at the given k point<br class="">
(in eV * angstrom / (2pi) as internally given by the code)<br class="">
<br class="">
So deleig_k is the electron velocity at a given k-point. When we set <br class="">
<br class="">
geninterp=.true.<br class="">
geninterp_alsofirstder=.true.<br class="">
<br class="">
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)?
<br class="">
<br class="">
Thank you,<br class="">
Vahid<br class="">
<br class="">
Vahid Askarpour<br class="">
Department of physics and atmospheric science<br class="">
Dalhousie University<br class="">
Halifax, NS<br class="">
Canada<br class="">
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</blockquote>
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