<div dir="ltr">Dear Vladimir and Matthias,<div>thanks a lot for your suggestions.</div><div>It has been enough to keep diagonalization but using direct mixing and an alpha value of 0.1, and the calculation could be completed.</div><div><br></div><div>Best regards,</div><div>Cristiana</div><br>Il giorno mercoledì 29 marzo 2017 15:12:00 UTC+2, Matthias Krack ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"> <div lang="EN-GB" link="blue" vlink="purple"> <div> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Dear Cristiana</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">My suggestion are</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">specific to your convergence problem:</span></p> <p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"><span>(1)<span style="font:7.0pt "Times New Roman""> </span></span></span><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Try OT instead of diagonalisation if possible</span></p> <p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"><span>(2)<span style="font:7.0pt "Times New Roman""> </span></span></span><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">If you insist on diagonalisation, then try another mixing scheme (e.g. direct mixing) and a smaller alpha value (e.g. 0.1)</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">in general</span></p> <p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"><span>(3)<span style="font:7.0pt "Times New Roman""> </span></span></span><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Use a larger model system/cell (a,b,c > 12A)</span></p> <p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"><span>(4)<span style="font:7.0pt "Times New Roman""> </span></span></span><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">You are mixing basis sets of different type for Zr and O, ensure that this does cause any strange results</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Best regards</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Matthias</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p> <p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> 'Cristiana Passiu' via cp2k [mailto:<a href="javascript:" target="_blank" gdf-obfuscated-mailto="cjhbpiChAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>] <br> <b>Sent:</b> 29 March 2017 14:34<br> <b>To:</b> cp2k<br> <b>Subject:</b> [CP2K:8874] Geometry optimization of a charged ZrO2 crystal</span></p> <p class="MsoNormal"> </p> <div> <p class="MsoNormal">Dear all,</p> <div> <p class="MsoNormal">I would like to optimize the geometry of a ZrO2 supercell with an oxygen vacancy and a +1 charge.</p> </div> <div> <p class="MsoNormal">I prepared an input that worked for +2 and -2 charges in the same supercell, and for the +1 all I did was changing the charge and adding UKS because of the odd number of electrons, but the calculation did not converge.</p> </div> <div> <p class="MsoNormal">Given the input (attachment), do you have a suggestion of what I can change to favour the convergence?</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Many thanks,</p> </div> <div> <p class="MsoNormal">Cristiana</p> </div> </div> <p class="MsoNormal">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="cjhbpiChAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return 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