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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