[QE-users] DFPT of thin metal layer: convergence has not been achieved
wolf.christoph at qns.science
Tue Nov 6 14:31:31 CET 2018
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
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
Any help is very welcome!
Thanks in advance and with best regards,
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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