[QE-users] plot_num=11: strange behavior with GBRV PPs

[Christoph Wolf]

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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