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. Thank...

Hi Eric; Thanks for the information; yes GGA+NC/US should be fine for my application. I went already through the "elastic" lesson and my only concern is whether ABINIT can compute only the rigid-atom elastic constant --- this is the only thing I need for a snapshot structure from MD simula...

Hi Eric; Thanks for your reply. So, only LDA is available so far ... However, is DFPT+GGA available with non-PAW pseudopotentials (NC and US)? I am new user, so was wondering where can one find this info? Looking at "List of features" for the 8th version I am using, I could not find info a...

Hi;

Was wondering if the DFPT response function (elastic constants, at least) are now available using GGA-PBE&PAW in the latest ABINIT 8.0.8?

Thanks;
Sabry

Hi; I am very new at ABINIT. I decided to use it because it looks like it computes response functions using DFPT; which is what I want. I am specifically interested in elastic constants Cij using DFPT (PAW). My question is, can ABINIT computes only the rigid-ion (or clammed-ion) using DFPT. I have a...