ABINIT Discussion Forums

Hello Everybody

I am a new user of ABINIT.
I want to calculate the temperature dependence at very low temperatures (between 10K and 100K) of the elastic constants(C11,C12 and C44) of a single crystal Al.

Is it possible to calculate it, by use of a modified version of telast_6.in (used in the lesson on the elastic properties 6, which deals with Al single crystal) ?
I want to know what parts of telast_6.in must be changed and what input variables must be added.

After Al is sucssfully calculated I want to calculate also the temperature dependence at very low temperatures of elastic constants of 4d transition metals.

Many thanks in advance for your kind reply.

We recently used the quasi harmonic approximation with abinit to do similar things, see http://www.sciencedirect.com/science/ar ... 5415001007. Doing just elastic calculations won't be enough, you also will have to do phonon calculations for a variety of cell dimensions.