[QE-users] hybrid HSE much more stable convergence with PAW than NC

[Christoph Wolf]

Dear all,

I found something rather curious and I was wondering if this is systematic
or a glitch. When working with hybrids (HSE06) PAW pseudos work much better
than NC despite everything else (equilibrium structure, bands, phonons)
being virtually identical. Is there a reason for PAW showing much more
stable behavior? In particular with NC pseudos I frequently encounter

dexx is negative!  Check that exxdiv_treatment is appropriate for the
system, or ecutfock may be too low

which rarely happens with the PAW.

Any comment is much appreciated!

Best,
Chris

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