ABINIT Discussion Forums

Hi;

Was wondering if ABINIT can compute Gruneisen parameters using DFPT? Other codes interface with ABINIT to compute them using finite differences; however, I am only interested in the DFPT approach for a specific application. It is a 3DTE quantity, so it might be hard to implement with DFPT.

Thanks;
Sabry

Dear Sabry,
At present, it is not possible to compute the Gruneisen parameters as a 3DTE based on the DFPT within ABINIT.
As you mention, it is a 3DTE, so there should be an expression within DFPT that allows to compute it from the
derivatives with respect to atomic displacements and deformations of the cell (both are available in ABINIT),
but such an expression has not yet been worked out, to my knowledge (be it in view of implementing it in ABINIT or any other code).
Best wishes,
Xavier