<div dir="ltr"><p style="margin:0px 0px 1.1em;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">Dear all,</p><p style="margin:0px 0px 1.1em;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">I am trying to calculate the electron localization function (ELF) using Quantum ESPRESSO. However, I realize that it is not possible to correctly calculate it with either the Ultrasoft or the PAW pseudopotentials.</p><p style="margin:0px 0px 1.1em;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">With ultrasoft pseudos, the method is <em style="margin:0px;padding:0px;border:0px;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-kerning:inherit;font-feature-settings:inherit;vertical-align:baseline;box-sizing:inherit">not implemented fully</em>, while with the PAW pseudopotentials, as per an old answer <a href="https://narkive.com/10wFnvfE:2.689.38" rel="nofollow noreferrer" style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-kerning:inherit;font-feature-settings:inherit;vertical-align:baseline;box-sizing:inherit">here</a>, seems to indicate that ELF with PAW is also not implemented.</p><p style="margin:0px 0px 1.1em;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">As detailed in the answer <a href="https://narkive.com/F2GAQGzz:2.375.462" rel="nofollow noreferrer" style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-kerning:inherit;font-feature-settings:inherit;vertical-align:baseline;box-sizing:inherit">here</a>: "The correct calculation of the ELF with ultrasoft pseudopotentials or with PAW requires to compute the contribution from augmentation charges."</p><p style="margin:0px 0px 1.1em;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">Can someone provide some insights on how this contribution may be computed? Alternatively, is there another software that can calculate the ELF correctly for a periodic system?</p><p style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">Any insights provided would be much helpful.</p><p style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)"><br></p><p style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)"><br></p><p style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">Anson Thomas,</p><p style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">Indian Institute of Technology, Roorkee</p></div>