Search found 5 matches

by qwin
Mon Nov 09, 2020 9:34 am
Forum: Response calculations
Topic: Calculating eigenvectors for the dielectric tensor of Hafnia
Replies: 6
Views: 9472

Re: Calculating eigenvectors for the dielectric tensor of Hafnia

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...
by qwin
Fri Nov 06, 2020 11:35 am
Forum: Response calculations
Topic: Calculating eigenvectors for the dielectric tensor of Hafnia
Replies: 6
Views: 9472

Re: Calculating eigenvectors for the dielectric tensor of Hafnia

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 #**********************************...
by qwin
Mon Oct 26, 2020 11:01 am
Forum: Response calculations
Topic: Calculating eigenvectors for the dielectric tensor of Hafnia
Replies: 6
Views: 9472

Re: Calculating eigenvectors for the dielectric tensor of Hafnia

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...
by qwin
Fri Oct 23, 2020 9:29 am
Forum: Response calculations
Topic: Calculating eigenvectors for the dielectric tensor of Hafnia
Replies: 6
Views: 9472

Calculating eigenvectors for the dielectric tensor of Hafnia

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...
by qwin
Thu Sep 17, 2020 1:22 pm
Forum: Ground state
Topic: Tutorial base1
Replies: 1
Views: 2410

Tutorial base1

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 ...