[Wien] calculating elastic contants.

[Jorissen Kevin]

Not without any adaptions, no.
 
But the scripts that are present already will give you a very good idea of what you have to do.
 
Basically,
* you need to add more types of perturbations (now there's only rhomb, tetra, and eos).
* for these new types, you will also need to introduce a fitting subroutine in the analysis program.
 
But you can stick to the overall strategy present in the scripts.
 
If you're not willing to do that (eg. you don't like programming), you can simply create all the necessary struct-files by hand, copy them to folders, run all the cases, collect all the total energies and fit/plot them ... but that is in fact exactly what the scripts do (and they do it a lot faster than you).
 
Another possibility : check out another code.  Eg. ABINIT has (from version 4.3 on) fully automated calculation of physical elastic tensor.
So you might use that code, get the feature to work (and then kindly help me in doing the same instead of getting crashes ... ;-)) 
 
good luck,
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Peiman Rezaeian
Verzonden: wo 10-11-2004 9:57
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] calculating elastic contants.



Deer Wien users
I am recently engaged on a project studying the elastics constant of
Paratellurite (Teo2) using Wien2k code, but through my study I faced a
 problem.
Hear is the problem:
"As I read the package for calculating elastic tensors of cubic phases
using Wien,I have understood this code just can be used for cubic
systems, whereas my system is a tetragonal one."
Now I am wondering if I can use this code to solve a tetragonal system or not.

Best regards

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