[Wien] Deviation of elastic constants from reference values

[Víctor Luaña Cabal]

On Sun, Jan 11, 2015 at 01:42:59AM +0800, Muhammad Sajjad wrote:
> Dear Users
> 
> I am using WINE2K 11 version and computing elastic constants for Fe.
> 
> The computed elastic constants are
> c11 = 304.760951
> c12 = 118.317319
> c44 = 367.255487
> 
> I want to compare these values with
> C11 = 297.83 GPa, C12 = 141.89 GPa, C144 = 106.73 GPa
> 
> Please suggest the possible solution. [...]

What do you want? If your objective is that your calculation agrees
with the experiment you have missed the intention  of science. What
you should do is making sure what are the real experimental values and
analyze their errors, what is the influence of your calculation model
parameters, what are the systematic errors and their influence in your
model, ...

The importance of thermal effects, for instance. If you do your work you
will contribute to science. Comparing your results with the experimental
values is not the objective. Learning from the comparison is.

Best regards,
             Dr. Víctor Luaña

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