[QE-users] DFPT of thin metal layer: convergence has not been achieved (solved)

Christoph Wolf wolf.christoph at qns.science
Thu Nov 22 08:03:08 CET 2018

Dear all,

in case this happens to someone else, here for reference how I solved the

a 1x1 in plane slab does not work, however a 2x2xN slab (with a bit of
vacuum) seems to be working in all cases, even at lower k-point density. I
am not quite clear yet why that is but I found it works for all (111) slabs
I tried (Ag, Cu, Ni)!

Hope that helps someone to avoid weeks of hair-pulling ;)


Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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