<div dir="ltr"><p style="margin-top:0px;margin-right:0px;margin-left:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">Dear QE Users,</p><p style="margin-top:0px;margin-right:0px;margin-left:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">I am trying to model a metal oxide system with an adsorbate in Quantum Espresso with the Environ module. For this, I am following an example from the module itself, example04 which</p><p style="margin-top:0px;margin-right:0px;margin-left:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both"><span style="font-family:inherit;font-style:inherit;font-variant-ligatures:inherit;font-variant-caps:inherit;font-weight:inherit"><font color="#232629">"</font></span><span style="color:rgb(34,34,34);font-family:inherit;font-style:inherit;font-variant-ligatures:inherit;font-variant-caps:inherit;font-weight:inherit">shows how to use pw.x to model 2D periodic systems in contact with a continuum solvent." (from README file)</span></p><p style="margin-top:0px;margin-right:0px;margin-left:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">The file further goes on to state that:</p><p style="margin-top:0px;margin-right:0px;margin-left:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both"><span style="font-family:inherit;font-style:inherit;font-variant-ligatures:inherit;font-variant-caps:inherit;font-weight:inherit"><font color="#232629">"</font></span><span style="color:rgb(34,34,34);font-family:inherit;font-style:inherit;font-variant-ligatures:inherit;font-variant-caps:inherit;font-weight:inherit">Note that the keyword solvent_mode='full' is mandatory in this calculation,</span><span style="color:rgb(34,34,34);font-family:inherit;font-style:inherit;font-variant-ligatures:inherit;font-variant-caps:inherit;font-weight:inherit"> </span><strong style="color:rgb(34,34,34);font-family:inherit;font-style:inherit;font-variant:inherit;margin:0px;padding:0px;border:0px;font-stretch:inherit;line-height:inherit;vertical-align:baseline;box-sizing:inherit">in order to remove the artifact of the Pt valence density, which presents a hole close to the position of ion, due to the missing core electrons</strong><span style="color:rgb(34,34,34);font-family:inherit;font-style:inherit;font-variant-ligatures:inherit;font-variant-caps:inherit;font-weight:inherit">. In order to avoid the continuum solvent to enter such a hole, a quickly vanishing gaussian density is added at the position of the nuclei when defining the dielectric. The same problem is likely to occur in halogens and other transition metals."</span></p><p style="margin-top:0px;margin-right:0px;margin-left:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">Can anyone give some idea as to what this artifact is in the Pt valence density, the hole close to the ion, and missing core electrons are?</p><p style="margin-top:0px;margin-right:0px;margin-left:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">(The pseudopotentials used in the example are: O.pbe-rrkjus.UPF C.pbe-rrkjus.UPF Pt.pbe-nd-rrkjus.UPF)</p><p style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">Any insights on this would be greatly appreciated.</p><p style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;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-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;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-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">Sincerely,</p><p style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;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-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)">Anson</p><p style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(35,38,41)"><br></p><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><b>Anson Thomas</b><div>Research Scholar, IIT Roorkee</div></div></div></div></div>