ABINIT Discussion Forums

Hi, I am calculating the electron-phonon coupling (EPC) in certain 2D materials (MXenes). I have encountered a problem concerning divergences of the EPC at low energies, due to the Eliashberg function not going to zero for zero energy. After application of the acoustic sum rule (ASR), the phonon ban...

Hi, Thanks for the tip on the generation of the q-point grid. In the phonon band structure obtained with PAW potentials, which I had attached, the correction for the TO-LO splitting was included. Yet, the values obtained from the anaddb run are clearly not feasible. This is also related to the stran...

Hi, I am attempting to calculate the phonon band structure of cubic SrTiO 3 with DFPT. Using the PAW potentials generated by AtomPAW2Abinit and the Perdew-Wang functional I obtain the erroneous result show in the attached figure phonon_band_structure_PAW.png. Although I have carried out the correcti...