ABINIT Discussion Forums

Also with this new Database where i calculate the strain I could not calculate the full dielectric tensor. Sadly I have no further idea how to get more than the optical part. mpi_rank: 0 message: | matrginv : BUG - The matrix that has been passed in argument of this subroutine is probably either sin...

Hello Eric Thank you for your helpful answers! I think I need also to calculate the uniaxial and shear strain to find the whole dielectrical tensor. I am not sure if I did it correctly: Now I generate another dataset for the strain: #DS 4 Strain Pertubation of Q=0 #**********************************...

Thank you Eric for your fast answer! My main goal is to find the full dielectric tensor(purley electronic contribution + contribution from the phonon modes) and the full piezoelectric tensor. And more for interests it would be nice to generate also the phonon band structure. If i compare my result t...

Hello I want to find the eigenvectors, the full dielectric (also the relaxed ion part) and piezoelectric tensor of Hafnia . So I followed the DFPT RF2 tutorial. first I generate a set of k points (kpt.in) like it is explained in the tutorial. I used these points for the new input file (kpt2.in), but...

Hello I started today with abinit and the tutorial example base 1. If I understood it correctly, I have to built first the folder tree. In the directory ~/.abinit/tests/tutorial/Input i have to build a file named tbase1_x.files with the input ../tbase1_1.in tbase1_x.out tbase1_xi tbase1_xo tbase1_x ...