[Wien] Calculation of Cohesive Energy of Heusler Alloys

[Fecher, Gerhard]

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 


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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamikphy at gmail.com]
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.

with regards,

--
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA