The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

If you use the experimental data you may run into a few problems
related to a potentialy high pressure.
Suppose the PSP predict the lattice parameter with an error of ~ 1%
with respect to experiment and your bulk modulus is 100 GPa, You will
evaluate elastic constant and other properties under a pressure of 1
GPa~ 10^4 atm.
Also, the computation of elastic constant by means of response
function may not allow you  to use pressure. Or may not handle this
very well. Yet if you want try, and many will be intersted if you can
come back and share your findings here.
Endly, it is sometime faster and safer to obtain the elastic constant
by "manual" finite difference method. At least, you can use it to
check your results.

regards

PMA

On 9/26/07, m_mousavi1980@yahoo.com <m_mousavi1980@yahoo.com> wrote:
>
>  Hi
>
>  I want to run elastic lesson for zno
>
>  can I use experimental latice parameter for input acell.
>
>  How can I understand my out put for telast_1 IS true.
>
>  regard
>
>


-- 
Pierre-Matthieu Anglade