[QE-users] Very strange issue with ph.x in QE 7.1 which appeared OK in QE 6.3

2022-10-25 Thread Holzwarth, Natalie
Dear Quantum Espresso Forum, I have been using ph.x from QE 7.1 for quite a few low-symmetry materials but for several simple fcc crystals, the program fails to diagonalize the first non-gamma point phonon matrix (see 7.1G.out) file. However I ran the same program with QE 6.3 which diagonalizes

[QE-users] Berry phase polarization results

2022-10-25 Thread Aykut Turfanda
Dear QE users, I am a PhD student working with Berry phase theory of polarization calculations of single layer 2D material hBN in quantum espresso (applying vacuum in the z-direction). I found -0.002 C/m^2 polarization from lberry=.true. in QE; however, total phases belonging to electronic