[Wien] Elastic Constants of Trigonal Systems

[Jürgen Spitaler]

The ElaStic tool is able to calculate elastic constants for all lattice types including trivonal systems. Just google for "elastic mcl" in the relatef cpc paper you will also find useful informtion on how the choice of coordinate system impacts the values of the elements if the elastic tensor,especially in trigonal systems.best regards,jürgen 
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Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "yasir javed [yjavedok at gmail.com]
Gesendet: Donnerstag, 22. September 2016 07:22
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Elastic Constants of Trigonal Systems

I am new to WIEN2k. I am in need for help from the experts in finding the elastic constants.

I am interested in finding out the elastic constants of trigonal systems by WIEN2k.

There are packages available for hexagonal, tetragonal, orthorhombic and cubic systems. What should I do for Trigonal systems.


I have used the hexagonal package but I have obtained quite large values for one constant and very large negative values for another.

One of the plot also shows oscillations and it is not correct.

Kindly guide me.


Regards

Yasir Javed

Department of Metallurgy and Materials Engineering (DMME),

Pakistan Institute of Engineering and Applied Sciences (PIEAS)

Pakistan