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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Hanieh<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></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.<o:p></o:p></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.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></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"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>Hanieh Ghodrati<br>
<b>Sent:</b> Montag, 27. Juli 2020 18:31<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:13672] SCCS<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear CP2K Users,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></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. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></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. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Here are the values of tested RHOs<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">RHO_MAX 0.0155 RHO_MIN 0.00010<o:p></o:p></p>
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<p class="MsoNormal">RHO_MAX 0.0015 RHO_MIN 0.00010<o:p></o:p></p>
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<p class="MsoNormal">RHO_MAX 0.0200 RHO_MIN 0.00010<o:p></o:p></p>
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<p class="MsoNormal">RHO_MAX 0.0030 RHO_MIN 0.00030<o:p></o:p></p>
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<p class="MsoNormal">RHO_MAX 0.0003 RHO_MIN 0.00003<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></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. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Kind regards,<o:p></o:p></p>
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<p class="MsoNormal">Hanieh<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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