for this purpose I made my own k-lists by hand
and used the energies from the band structure (case.spaghetti_ene);
principally one can also use the case.energy files if one has a proper k-list.
What to use may depend on the format you like to have for the method you use to
analyse the E(k) dependence.
(I did the analysis using Origin (checked also by MapleV))
Codes for second order derrivatives may be found in Numerical Recipes for
Fortran or other books on numerical mathematics.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Krishnaveni.
S [sarathyv...@gmail.com]
Gesendet: Dienstag, 28. März 2017 15:15
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] effective mass calculation from electronic band structure
Dear wien 2k users ,
Greetings .
I am working on Heusler alloys for thermoelectric applications . During
literature survey I read a journal
Phys. Status Solidi A, 1–16 (2015) / DOI 10.1002/pssa.201532595.Gerhard H.
Fecher.
In this paper author has calculated effective mass for ZrNiSn. in different
directions of Brillouin zone from dispersion curve.
My doubt is that which output file I should check for corresponding value of
Energy and momentum i.e k points.
Thanks all in advance.
--
Thanks and regards
Krishnaveni Parthasarathy
8939675012
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