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Clarify the choice of Q₀ #22

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kavanase opened this issue Nov 19, 2024 · 3 comments
Open

Clarify the choice of Q₀ #22

kavanase opened this issue Nov 19, 2024 · 3 comments
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@kavanase
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Flagged by discussions with @kantaimperial; the logic behind the choice of Q₀ in the examples is not really clear.

From our discussions before @xw-w, this should correspond to the central datapoint used for e-ph coupling right? Can we make this clear with a comment/note in the example tutorial?
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Also, in the example case given in the notebook, disp_004 is used in both cases for hole and electron capture e-ph coupling (as we usually do the two together), but then different Q₀ values (0.4*delQ and 1.4*delQ) are used? Is this correct or a typo?

@kavanase kavanase added the question Further information is requested label Nov 19, 2024
@xw-w
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xw-w commented Nov 29, 2024

Thanks for pointing it out and I've corrected the typo. The choice of Q₀ is not unique as long as it meets the criterion I noted in the tutorial (i.e. a single-particle defect level should be well defined and be in the bulk band gap) and you may want to do your own tests for your system

@kavanase
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Yes but in the notebook it's not obvious to most people that the configuration chosen for e-ph coupling (disp_004 in this case) is the same as Q₀, so I think this should be clearly stated

@xw-w
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xw-w commented Dec 1, 2024

Sorry but I thought I wrote in the notebook that "The reference WAVECAR used for WSWQ calculations corresponds to {Q_0}. "? Please feel free to edit the example if you think anywhere is not clear! :)

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