[Wien] Deviation of elastic constants from reference values

[Muhammad Sajjad]

Dear Dr. Victor
I am learning how to compute elastic constant. So I am keeping my case
simple. So I found the given reference values from a paper in which
theoretical results were compared with these values. Could you please make
your wording simple as I am at the learning stage in this direction.
Thank you

On Sun, Jan 11, 2015 at 2:37 AM, Víctor Luaña <
victor at fluor.quimica.uniovi.es> wrote:

> 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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>    /(o)(O)\             (Jorge Wasenberg, 2015)
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>  |  |'`'`|  | que lo malo, porque la mediocridad no es un grado, es una
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> ===(((==)))==================================+=========================
> !            Dr.Víctor Luaña                 ! Mediocrity is worse than
> ! Departamento de Química Física y Analítica ! good, but is also worse
> ! Universidad de Oviedo, 33006-Oviedo, Spain ! than bad, because
> ! e-mail:   victor at fluor.quimica.uniovi.es   ! mediocrity is not a grade,
> ! phone: +34-985-103491  fax: +34-985-103125 ! is an attitude
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