<div dir="auto"><div>N.B., maybe the density of hole states effective mass is a better term for the VB, similarly for the CB. It would need to be something like an FD weighting using the max energy of the VB since using EF for occupancies with decent sized band gaps has numerical issues.</div><div><br></div><div data-smartmail="gmail_signature">___<br>Emeritus Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Thu, Apr 9, 2026, 04:10 Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto"><div dir="auto"><div><div>I am referring to the standard definition of effective masses for the CB & VB, e.g. <a href="https://en.wikipedia.org/wiki/Effective_mass_(solid-state_physics)" rel="noreferrer noreferrer" target="_blank">https://en.wikipedia.org/wiki/Effective_mass_(solid-state_physics)</a>. This is the tensor at the VB edge for holes and the CB edge for electrons.</div><div dir="auto"><br></div><div dir="auto">From what I can see one has to take the mstar output, do a seperate spaghetti type analysis to find the k-points for the LUMO/HOMO, then extract those by hand from the mstar data dump with, perhaps, some Fermi-Dirac averaging for STP, TEMPS Mermin functional. (There might be a cleaner method than spaghetti to find the HOMO/LUMO k-points.)</div><div><br></div><div data-smartmail="gmail_signature">___<br>Emeritus Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 9, 2026, 03:47 Rubel, Oleg <<a href="mailto:rubelo@mcmaster.ca" rel="noreferrer noreferrer" target="_blank">rubelo@mcmaster.ca</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Are you referring to the transport-equivalent effective mass for degenerate bands, perhaps in the sense of Sec. IIIB of this paper on the ABINIT implementation: <a href="https://arxiv.org/abs/1708.05890" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">https://arxiv.org/abs/1708.05890</a><br>
mstar uses degenerate perturbation theory and can obtain masses associated with, for example, heavy-hole and light-hole branches. It also reports a conductivity-related mass via Eq. (9) in our paper: <a href="https://rubel75.github.io/publications/2021/Rubel-CPC_261_2021.pdf" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">https://rubel75.github.io/publications/2021/Rubel-CPC_261_2021.pdf</a><br>
However, these quantities are still associated with the resolved degenerate manifold, so I am not sure we went as far as the ABINIT implementation in defining a transport-equivalent effective mass for the full degenerate extremum.<br>
<br>
Oleg<br>
> -----Original Message-----<br>
> From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> On Behalf Of<br>
> Laurence Marks<br>
> Sent: Wednesday, April 8, 2026 6:11 PM<br>
> To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer noreferrer" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
> Subject: Re: [Wien] Effective mass<br>
> <br>
> Caution: External email.<br>
> ..not the decomposition by band and kpoint...<br>
> <br>
> ---<br>
> Emeritus Professor Laurence Marks (Laurie) <a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br>
> <<a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
> <a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>
> "Research is to see what everybody else has seen, and to think what nobody<br>
> else has thought" Albert Szent-Györgyi<br>
> <br>
> On Wed, Apr 8, 2026, 17:05 Laurence Marks <<a href="mailto:laurence.marks@gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank">laurence.marks@gmail.com</a><br>
> <mailto:<a href="mailto:laurence.marks@gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank">laurence.marks@gmail.com</a>> > wrote:<br>
> <br>
> <br>
> It gives them for each band. The conventional definition of electron &<br>
> hole effective masses are at the VB and CB edges, which is what I want, not the<br>
> decomposition by band.<br>
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