Dear Sophie,

`One reason why the intraband and interband velocities are computed in`

`separate parts of the code may be that, in the specific projects for`

`which those parts of the code were originally written, the full velocity`

`matrix was not needed. For example, in the paper you mention the`

`intraband velocity is used for the low-field Hall coefficient in Sec.`

`III, and the interband velocity is used for the interband magnetic`

`circular dichroism in Sec. IV.`

`The other justification may be that the full optical conductivity is`

`usually separated into intraband and interband parts, which are then`

`computed separately.`

`But I agree that it might make sense to give the option to to compute`

`the full velocity matrix. And if you have an application in mind that`

`would benefit from that option, that could be a good reason to do it.`

`Perhaps the discussion of how to go about implementing this could take`

`place on the GitHub page of the code, e.g., by raising an issue or`

`making a pull request.`

Best, Ivo Souza Centro de Fisica de Materiales San Sebastian, Spain On Thu, 8 Jul 2021, Sophie Beck wrote:

Dear All,I would like to compute the elements of the full velocity matrix (Eq. 18 inYWVS07), i.e. including contributions of both 1) diagonal intraband and 2)off-diagonal interband on a given list of k-points. I have seen that bothcontributions are already implemented: 1) is easily available on a givenk-mesh from geninterp.f90 and 2) is used in berry.f90.I was wondering if there is a particular reason that I am overlooking as towhy there is no option to compute the full velocity matrix. If this is notthe case, I suppose that geninterp.f90 could be a reasonable place to addthis?Thanks in advance for your feedback. Best, Sophie Beck -- Flatiron Research Fellow Center for Computational Quantum Physics Flatiron Institute, Simons Foundation 162 5th Ave, New York, NY 10010 _______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/wannier

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