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 [image: plot-1.png] -- IBS Center for Quantum Nanoscience Seoul, South Korea
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