<div dir="ltr">Thank you so much. It is working well.<div><br></div><div>Best wishes,</div><div>Hanieh<br><br>On Tuesday, 28 July 2020 11:28:18 UTC+2, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Hanieh</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">Try a smaller value for EPS_DEFAULT, at least 1.0E-12, and 1.0E-4 and 1.0E-5 for RHO_MAX and RHO_MIN, respectively. A cutoff of 280 Ry should be sufficient, since
the GTH-PP of P is quite soft, which will accelerate the run.</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Try also an earlier start of the SCCS by increasing EPS_SCF, e.g. to 1.0E-3, in the SCCS section.
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<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">HTH</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 style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="EuBGmO-cDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="EuBGmO-cDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>>
<b>On Behalf Of </b>Hanieh Ghodrati<br>
<b>Sent:</b> Montag, 27. Juli 2020 18:31<br>
<b>To:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="EuBGmO-cDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:13672] SCCS</span></p>
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<p class="MsoNormal">Dear CP2K Users,</p>
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<p class="MsoNormal">I am trying to use SCCS implicit solvent model for monolayer phosphorene but the SCF does not converge. I have already tested sccs model on the isolated water molecule and it is done successfully. </p>
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<p class="MsoNormal">For monolayer phosphorene, I have tried different values of RHO_MAX and RHO_MIN but it fails in convergence of scf. </p>
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<p class="MsoNormal">Here are the values of tested RHOs</p>
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<p class="MsoNormal">RHO_MAX 0.0155 RHO_MIN 0.00010</p>
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<p class="MsoNormal">RHO_MAX 0.0015 RHO_MIN 0.00010</p>
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<p class="MsoNormal">RHO_MAX 0.0200 RHO_MIN 0.00010</p>
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<p class="MsoNormal">RHO_MAX 0.0030 RHO_MIN 0.00030</p>
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<p class="MsoNormal">RHO_MAX 0.0003 RHO_MIN 0.00003</p>
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<p class="MsoNormal">The input and output files of phosphorene (for RHO_MAX 0.0030 RHO_MIN 0.00030) is attached here and I greatly appreciate your advice. </p>
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<p class="MsoNormal">Kind regards,</p>
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<p class="MsoNormal">Hanieh</p>
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<p class="MsoNormal"> </p>
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