[Wien] Effective mass

[Laurence Marks]

..not the decomposition by band and kpoint...

---
Emeritus Professor Laurence Marks (Laurie)
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Wed, Apr 8, 2026, 17:05 Laurence Marks <laurence.marks at gmail.com> wrote:

> It gives them for each band. The conventional definition of electron &
> hole effective masses are at the VB and CB edges, which is what I want, not
> the decomposition by band.
>
> On Wed, Apr 8, 2026 at 4:52 PM Rubel, Oleg <rubelo at mcmaster.ca> wrote:
>
>> mstar computes the six components of the 1/m_ij tensor, as well as the
>> principal components of the 1/m tensor.
>> For the conductivity, please check PY-BerryAHC (
>> https://arxiv.org/abs/2504.00123v2). My understanding is that they
>> implemented the Kubo formula for electrical conductivity.
>>
>> Oleg
>>
>> > -----Original Message-----
>> > From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of
>> > Laurence Marks
>> > Sent: Wednesday, April 8, 2026 5:32 PM
>> > To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> > Subject: [Wien] Effective mass
>> >
>> >   Caution: External email.
>> > Is there a simple way of calculating the conventional effective mass
>> tensor?
>> > Unfortunately it seems that mstar does a decomposition but does not in
>> fact
>> > calculate the standard conduction/valence values, one would have to do
>> a fair
>> > amount of post-processing to identify the relevant range of k-values and
>> > energies.
>> >
>> > --
>> >
>> > Emeritus Professor Laurence Marks (Laurie) Northwestern University
>> >
>> > Webpage <http://www.numis.northwestern.edu>  and Google Scholar link
>> > <http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
>> > "Research is to see what everybody else has seen, and to think what
>> nobody
>> > else has thought", Albert Szent-Györgyi
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>
>
> --
> Emeritus Professor Laurence Marks (Laurie)
> Northwestern University
> Webpage <http://www.numis.northwestern.edu> and Google Scholar link
> <http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
>
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