Dear Marcella,<div><br /></div><div>Thank you very much for your suggestions. I switched to Fermi Dirac smearing, and the GPW calculation finishes normally now, with the correct total charge density. However, once I switch to GAPW calculation, the SCF still failed to converge, for either aug-cc-pVTZ or def2-SVP basis. I also tried to use all electron basis on only one O atom, but the convergence issue still persist. Do you have any suggestions on  converging SCF for the GAPW calculations? Thank you.</div><div><br /></div><div>Best regards,</div><div>Hengyuan<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2026年4月30日星期四 UTC-7 04:44:14<Marcella Iannuzzi> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Hengyuan,<div><br></div><div>The smearing method that you are using is obviously not working properly, also in the case of GPW.</div><div>It is not normal that the occupation is smeared down to the first MO.  You can add as many added MOs as you want, this does not change.</div><div><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> *** WARNING in qs_mo_occupation.F:121 :: Fermi-Dirac smearing includes ***</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> *** the first MO</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p></div><div>Indications of a wrong behaviour are also the oscillating convergence  and the non-zero total charge density </div><div><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  Total charge density on r-space grids:       -0.0006221769</span></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">  Total charge density g-space grids:          -0.0006221769</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)">My suggestion is to run the GPW calculation with the Fermi-Dirac smearing to confirm that one problem is the choice of the smearing method. </p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><br></p>Regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 30, 2026 at 5:26:31 AM UTC+2 <a href data-email-masked rel="nofollow">hengyu...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K community,<div><br></div><div>I tried to calculate the XPS binding energy of some O atoms on a Pt surface. I used a big all electron basis for the interested O atoms, a smaller all electron basis for other O atoms, and GTH-MOLOPT basis for Pt with pseudopotential. However, the SCF calculation could not converge. I then tried the ground state calculation with a similar GPAW method and GPW method. For GPAW method, the SCF convergence also failed, and gave me an absurd energy. The GPW method converged after about 100 steps. Strangely, both calculations showed warnings about Fermi-Dirac smearing, although I used METHFESSEL_PAXTON smearing and 1000 ADDED_MO. Any idea on this issue? Any suggestions would be appreciated. Thank you.</div><div><br></div><div>Best regards,</div><div>Hengyuan</div></blockquote></div></blockquote></div>

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