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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'>Hello <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'>It is because one can adopt different definitions of the length parameter L, the cubic root of the cell volume, the length of the lattice vectors, the side of the corresponding cubic cell.<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'>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>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:jacob.z.williams@duke.edu">Jacob Williams</a><br><b>Sent: </b>Friday, July 17, 2020 3:52 PM<br><b>To: </b><a href="mailto:developers@lists.quantum-espresso.org">developers@lists.quantum-espresso.org</a><br><b>Subject: </b>[QE-developers] Madelung constant values in Makov-Payne correction</p></div><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div name=messageBodySection><div><p class=MsoNormal><span style='font-family:"CMU Bright",serif'>Dear all,</span><br><br><span style='font-family:"CMU Bright",serif'>The work of Lento et al. at </span><a href="https://doi.org/10.1088/0953-8984/14/10/314" target="_blank"><span style='font-family:"CMU Bright",serif'>https://doi.org/10.1088/0953-8984/14/10/314</span></a><span style='font-family:"CMU Bright",serif'> gives the Madelung constants for (simple cubic, bcc, fcc) as (2.8373, 2.8883, 2.885) respectively; these values are used in makov_payne.f90 for at least QE 6.3 and 6.5 (which, of course, references the above paper).</span><br><br><span style='font-family:"CMU Bright",serif'>However, some other works that give Madelung constants in the context of the Makov-Payne correction have the values (2.8373, 3.6392, 4.5848) for the same lattices. For instance, Leslie and Gillam’s 1985 paper (cited in the Makov-Payne reference) </span><a href="https://doi.org/10.1088/0022-3719/18/5/005" target="_blank"><span style='font-family:"CMU Bright",serif'>https://doi.org/10.1088/0022-3719/18/5/005</span></a><span style='font-family:"CMU Bright",serif'>, and the paper of Dabo et al. at </span><a href="https://doi.org/10.1103/PhysRevB.77.115139" target="_blank"><span style='font-family:"CMU Bright",serif'>https://doi.org/10.1103/PhysRevB.77.115139</span></a><span style='font-family:"CMU Bright",serif'> use these larger values for bcc and fcc.</span><br><br><span style='font-family:"CMU Bright",serif'>Could you tell me the cause of this distinction?</span><o:p></o:p></p></div></div><div name=messageSignatureSection><p class=MsoNormal><o:p> </o:p></p><div><p class=MsoNormal><span style='font-family:"CMU Bright",serif'>Sincerely yours,</span> <o:p></o:p></p><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal><span style='font-family:"CMU Bright",serif'>Jacob Williams</span><o:p></o:p></p></div><div><p class=MsoNormal><span style='font-family:"CMU Bright",serif'>PhD Student, Yang group</span><o:p></o:p></p></div></div></div><p class=MsoNormal><span style='font-family:"CMU Bright",serif'>Duke University Dept. of Chemistry</span><o:p></o:p></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p></div></body></html>