[QE-users] Phonons of metal/insulator interfaces: convergence problems

Dear all, I am curious if this is a common problem: when calculating the phonons of an insulator and a metal I face no problems in slab geometry. But when both are put together there will always be a q-point where convergence cannot be reached, for example: * Computing dynamical matrix for *

Re: [QE-users] Inconsistent energy difference between NEB and seperated geometry optimziation

Dear Jibiao Li 0.091 (Ry) * 13.606 = 1.238146 (eV) The NEB output provides energies in eV! Unless the similarity between 1.238146 and 1.2405 eV is accidental, this should be the source of the reported discrepancy. HTH Giuseppe Quoting jibiaoli : Hi all, Recently I