Dear all, I am trying to calculate the phonon spectrum for a series of thin metal layer. However there seem to be a few "pathological" cases such as Cu(111) where, no matter what, I cannot achieve convergence during the ph.x calculation.
I have tried, to no avail, change mixing parameter, k point sampling, ecutrho, ecutwfc, smearing type, occupation type, ... If someone has a hint on how to tackle this I would be entirely grateful. I know it can be done as there are a few works out there focusing on thin metal film phonons but non of them has additional information. The general setup is 11 layers of metal padded by 20A of vacuum. I generated the layers using "thermo_pw" and I manually and meticulously checked bond lengths and residual forces on the atoms after relaxation (<1e-6). Any help is very welcome! Thanks in advance and with best regards, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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