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Dear Giovanni,
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<div class="">Thank you for this clarification. I was using an earlier version (wannier90-2.0.1) and my geninterp output has the following header:</div>
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<div class=""># Kpt_idx K_x (2pi/ang) K_y (2pi/ang) K_z (2pi/ang) Energy (eV) EnergyDer_x EnergyDer_y EnergyDer_z</div>
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<div class="">I will switch to the latest version.</div>
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<div class="">Best,</div>
<div class="">Vahid</div>
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<div class="">On Mar 23, 2020, at 4:38 PM, Giovanni Pizzi <<a href="mailto:giovanni.pizzi@epfl.ch" class="">giovanni.pizzi@epfl.ch</a>> wrote:</div>
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<span style="font-weight:bold;font-size:12px;" class="">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div class="">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="">
<a href="http://nccr-marvel.ch/en/people/profile/giovanni-pizzi" class="">http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</a></div>
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<div class="">On 19 Mar 2020, at 11:28, Vahid Askarpour <<a href="mailto:vh261281@dal.ca" class="">vh261281@dal.ca</a>> wrote:</div>
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<div class="">Dear Wannier90 Users,<br class="">
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I have posted this on QE forum but the Wannier90 forum may be more appropriate.<br class="">
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In the postw90 folder, in file boltzwann.F90, it says,<br class="">
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\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="">
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So deleig_k is the electron velocity at a given k-point. When we set <br class="">
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geninterp=.true.<br class="">
geninterp_alsofirstder=.true.<br class="">
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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)?
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Thank you,<br class="">
Vahid<br class="">
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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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