If you read that paper correctly then you find after equation (3) that they
used a lattice parameter of 10 A for the isotropic case,
Maybe you will find out whether or not that is a good value,
... or think about it
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
Max Planck Institute for Chemical Physics of Solids
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik
Gesendet: Montag, 19. September 2016 16:45
An: A Mailing list for WIEN2k users
Betreff: [Wien] Calculation of Cohesive Energy of Heusler Alloys
Dear wien2k users,
We are working on Heusler alloy Co2FeGe. We want to
calculate its cohesive energy. In reference J. Supercond Nov Magn (2016)
29:2573-2578 cohesive energy of heusler alloy has been calculated. They have
calculated it by calculating the energy of the bulk material & the energy of
the isolated atoms of its constituent elements. Now, our question is how can we
calculate energy of isolated atoms Co, Fe & Ge?
Any response in this regard will be highly appreciated.
Thanks in advance.
Dr. Shamik Chakrabarti
Dept. of Metallurgical & Materials Engineering
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