Hi I guess it depends on the choice done for the local potential of the pseudo. Here’s a comparison of the local potential of the GBRV and PseudoDojio Na pseudos. The bump in the local potential is compensated by the nonlocal parts of the pseudopotential. Pietro
Sent from Mail for Windows 10 From: Christoph Wolf Sent: Monday, October 19, 2020 7:01 AM To: Quantum Espresso users Forum Subject: [QE-users] plot_num=11: strange behavior with GBRV PPs Dear all, I saw some strange behavior when calculating the WF using GBRV (1.4, 1.5) pseudos; basically what happens is that the potential inside the slab is always above Ef instead of below (i.e. the potential seems "mirrored" compared to any other PP I used). Everything else (EOS, ionic distances, ...) seems completely fine. Is there a reason why plot_num=11 produces this type of potential with this particular set of PPs? I attached a plot of 3 ML NaCl for different PPs, I hope the mailing list allows this... Best, Chris -- IBS Center for Quantum Nanoscience Seoul, South Korea
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