[Pw_forum] how to calculate elastic constants

[Sanjeev Gupta]

Hello Adetunji Bamidele Ibrahim,
for second question, this is very easy.
First of all you need to calculate total energy for different volume or
lattice constant in one phase (if you are looking phase transition from one
structure to another one), also corresponding pressure then use enthalpy
equation, and plot.

These things, you can find anywhere in DFT papers. Also use google for best
support.

wishes
Sanjeev

Dr. S K Gupta
Dept. Of Phys.
Bhavnagar University
Bhavnagar

On Thu, Jun 30, 2011 at 8:10 AM, bamidele ibrahim <bamideleibrahim at yahoo.com
> wrote:

>
> Dear all,
> I have two questions which  i needed an assistance on how to go about it. I
> will be delighted if anybody in the forum can come to my aid.
> The first question goes as:
>   How can i  calculate the elastic constants(C11,C12 and C44) at (0 K) and
> (0 GPa) of a semiconductor compound using pwscf ?.
>   The second question:
>   In studying the phase transition, we need to analysed the enthalpy
> variation with pressure. Where the enthalpy(H) = E + PV. So, how can this be
> implemented using pwscf?
> These are my questions.
>
>
> Adetunji Bamidele Ibrahim
> Department of physics,University of Agriculture,
> Abeokuta, Ogun State,Nigeria.
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>
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