[QE-users] How to relax Fe(110) surface

[Christoph Wolf]

Hi Gui,

a few things that help convergence: mixing_beta, mixing_mode. Is there a
reason you want a certain number of bands? Otherwise smearing will add a
suitable number of empty bands anyway.

Check out thermo_pw; a really great tool to generate and calculate slab
systems:

https://github.com/dalcorso/thermo_pw

HTH!
Chris

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