[Wien] Deviation of elastic constants from reference values

[Víctor Luaña Cabal]

On Sun, Jan 11, 2015 at 03:05:05AM +0800, Muhammad Sajjad wrote:
> 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.

Your calculation of c11 looks good. A good prediction of c44 tends
to be more difficult. But anyway, the purpose of a theoretical calculation
is not the prediction of an experimntal property. The purpose is learning
what influences the property. Is temperature? Is pressure? Is the xc
functional? You determine that by: (1) reading and understanding the
literature available on your system or your calculation method, (2) modifying
the parameters of your calculation, (3) trying to be in contact with the
main authors developing your available codes.

Week end (saturday and sunday) is not a working day for most people,
even though workaholics like myself can be found. Expect more answers
on monday.

Regards,
        Dr. Víctor Luaña
--
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!            Dr.Víctor Luaña                 ! (Salvador Dalí)
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail:   victor at fluor.quimica.uniovi.es   !
! phone: +34-985-103491  fax: +34-985-103125 !
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