ABINIT Discussion Forums

Hello to all,

I want to calculate temperature dependent lattice constant or unit cell volume.

I have seen the tutorial for response function 2 but variation of lattice constant with temperature is not there.
can 'thmflag' along with some other input variable help me.
Is any tutorial available for it in abinit

can anyone help me


thanks in advance

Hi!

Yes, 'thmflag' will help you. But you have to do some reading first:

1] N. Mounet, N. Marzari, PRB 71, 1 (2005)

2] There is a tutorial held probably for some workshop by Hanke and Fuchs: "Calculating the thermal expansion coefficient of Si in the
quasiharmonic approximation"

There are other references, but these two are the only ones I could find in a short time.

Igor