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<div dir="auto"><span style="font-family:CMU Bright">Dear all,</span><br>
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<span style="font-family:CMU Bright">The work of Lento et al. at </span><a style="font-family:CMU Bright" href="https://doi.org/10.1088/0953-8984/14/10/314" target="_blank">https://doi.org/10.1088/0953-8984/14/10/314</a><span style="font-family:CMU Bright"> 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>
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<span style="font-family:CMU Bright">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 style="font-family:CMU Bright" href="https://doi.org/10.1088/0022-3719/18/5/005" target="_blank">https://doi.org/10.1088/0022-3719/18/5/005</a><span style="font-family:CMU Bright">, and the paper of Dabo et al. at </span><a style="font-family:CMU Bright" href="https://doi.org/10.1103/PhysRevB.77.115139" target="_blank">https://doi.org/10.1103/PhysRevB.77.115139</a><span style="font-family:CMU Bright"> use
these larger values for bcc and fcc.</span><br>
<br>
<span style="font-family:CMU Bright">Could you tell me the cause of this distinction?</span></div>
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<div dir="auto"><font face="CMU Bright">Sincerely yours,</font>
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<div dir="auto"><font face="CMU Bright">Jacob Williams</font></div>
<div dir="auto"><font face="CMU Bright">PhD Student, Yang group</font></div>
<div dir="auto"><font face="CMU Bright">Duke University Dept. of Chemistry</font></div>
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