[QE-users] submissions

submissions Sincerely Yours Muhammad Shadman Assistant Professor of Physical Chemistry (PhD), Group of Physical Chemistry,

[QE-users] phonon calculations on polar slabs - imaginary modes

Dear all, I am curious if someone could shed some light onto the following: I am currently calculating phonons of MgO using QE 6.2.1 and NC PPs from the ONCV library (requirement of post-processing with YAMBO). Bulk properties (lattice and vibrational) are very nicely reproduced. When moving to

Re: [QE-users] phonon calculations on polar slabs - imaginary modes

Dear Chris, I think that the dipole correction is not working in ph.x, but you could try the new Coulomb cutoff technique implemented in both pw.x and ph.x by Sohier and coworkers, see assume_isolated = '2D' Regards Thomas On 06.04.2018 15:57, Christoph Wolf wrote: Dear all, I am curious if