GW calculations from Quantum Espresso, using ibrav=5
Posted: Mon Jan 30, 2023 5:03 pm
Hi All,
I am calculating the electronic structure of a material using Quantum Espresso. While defining the symmetry of the system I am using ibrav = 5, which corresponds to a rhombohedral lattice type.
The SCF and NSCF calculations both run and finish, with no errors (I am using an automatic k-point grid). After performing p2y, and the yambo initialization command I want to get the HF convergences, however when I do the command 'yambo -x -F hf.in' the hf.in file is empty (apart from the yambo header).
I have assessed the r_setup file (and r_setup_1, as i had 80 k-points, so had to use the yambo -fatlog command), and there doesn't seem to be any errors in it (see attached).
Is there something I am missing about the symmetry, as it works great when I use ibrav=4. Or have I done something else wrong that causing the problem.
Thanks you all,
Joe Page
I am calculating the electronic structure of a material using Quantum Espresso. While defining the symmetry of the system I am using ibrav = 5, which corresponds to a rhombohedral lattice type.
The SCF and NSCF calculations both run and finish, with no errors (I am using an automatic k-point grid). After performing p2y, and the yambo initialization command I want to get the HF convergences, however when I do the command 'yambo -x -F hf.in' the hf.in file is empty (apart from the yambo header).
I have assessed the r_setup file (and r_setup_1, as i had 80 k-points, so had to use the yambo -fatlog command), and there doesn't seem to be any errors in it (see attached).
Is there something I am missing about the symmetry, as it works great when I use ibrav=4. Or have I done something else wrong that causing the problem.
Thanks you all,
Joe Page