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--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Hi <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>I guess it depends on the choice done for the local potential of the pseudo. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>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. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Pietro <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:wolf.christoph@qns.science">Christoph Wolf</a><br><b>Sent: </b>Monday, October 19, 2020 7:01 AM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org">Quantum Espresso users Forum</a><br><b>Subject: </b>[QE-users] plot_num=11: strange behavior with GBRV PPs</p></div><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div><div><p class=MsoNormal><o:p> </o:p></p></div><p class=MsoNormal>Dear all,</p><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>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?</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>I attached a plot of 3 ML NaCl for different PPs, I hope the mailing list allows this...</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Best,</p></div><div><p class=MsoNormal>Chris </p></div><div><div><p class=MsoNormal><img border=0 width=355 height=237 style='width:3.6979in;height:2.4687in' id="Picture_x0020_3" src="cid:ii_kgg2lmtt1"></p></div></div><p class=MsoNormal>-- </p></div><p class=MsoNormal>IBS Center for Quantum Nanoscience<br>Seoul, South Korea</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p></div></body></html>