[Wien] Query regarding elastic constants of SnSe2

[Fecher, Gerhard]

I strongly recomment to read and understand the original thesis of 
Rostam Golesorkhtabar (Leoben, April 2013) also published in CPC 184 (2013) 1861
from the group of Claudia Ambrosch–Draxl
that explains for the ElastiC code in much detail about the parameters, symmetry, and the effect of the size of the distortion as well as the order of the polynomial fits.

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 Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von morteza jamal via Wien [wien at zeus.theochem.tuwien.ac.at]
Gesendet: Samstag, 10. August 2024 13:43
An: shamik15041981 at gmail.com; wien at zeus.theochem.tuwien.ac.at
Cc: morteza jamal
Betreff: Re: [Wien] Query regarding elastic constants of SnSe2

When the sensitivity of elastic constant calculations ignores with respect to the order of fit.

However from view point of theory, when the strain is small ( very small) , the optimized value for order of fit is 2.

IRelast package checks sensitivity of elastic constants calculations  to the order of fit and prints them.